2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline

C185H243Cl4F8N13O11 — CID 159473904

IUPAC2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline
SMILESC=Cc1cc(C(C)C)ccc1F.C=Cc1ccc(C(C)C)cc1.C=Cc1ccc(C(C)C)cc1F.CC(C)c1ccc(C(=O)N2CCCC2)c(F)c1.CC(C)c1ccc(Cl)c(C(N)=O)c1.CC(C)c1ccc(N)c(Cl)c1.CC(C)c1ccc(N)c(OC(F)(F)F)c1.CC(C)c1cccc(CO)n1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccnc(F)c1.CC(C)c1ccncc1.CCC(=O)c1ccc(C(C)C)cc1Cl.CNC(=O)c1cc(C(C)C)ccc1Cl.CNC(=O)c1cc(F)cc(C(C)C)c1.COC(=O)c1cccc(C(C)C)c1.COc1cc(C(C)C)ccc1N.COc1cncc(C(C)C)c1.Cc1cncc(C(C)C)c1
InChIInChI=1S/C14H18FNO.C12H15ClO.C11H14ClNO.C11H14FNO.2C11H13F.C11H17N.C11H14O2.C11H14.C10H12ClNO.C10H12F3NO.C10H15NO.C9H12ClN.2C9H13NO.C9H13N.C8H10FN.C8H11N/c1-10(2)11-5-6-12(13(15)9-11)14(17)16-7-3-4-8-16;1-4-12(14)10-6-5-9(8(2)3)7-11(10)13;1-7(2)8-4-5-10(12)9(6-8)11(14)13-3;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-4-9-7-10(8(2)3)5-6-11(9)12;1-4-9-5-6-10(8(2)3)7-11(9)12;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-6(2)7-3-4-8(14)9(5-7)15-10(11,12)13;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)7-3-4-9(11)8(10)5-7;1-7(2)8-4-9(11-3)6-10-5-8;1-7(2)9-5-3-4-8(6-11)10-9;1-7(2)9-4-8(3)5-10-6-9;1-6(2)7-3-4-10-8(9)5-7;1-7(2)8-3-5-9-6-4-8/h5-6,9-10H,3-4,7-8H2,1-2H3;5-8H,4H2,1-3H3;2*4-7H,1-3H3,(H,13,14);2*4-8H,1H2,2-3H3;5-9H,1-4H3;4-8H,1-3H3;4-9H,1H2,2-3H3;3-6H,1-2H3,(H2,12,13);3-6H,14H2,1-2H3;4-7H,11H2,1-3H3;3-6H,11H2,1-2H3;4-7H,1-3H3;3-5,7,11H,6H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3
InChIKeyLWDGOMMPBIOBIX-UHFFFAOYSA-N
MW3118.85 g/mol
LogP50.76
Rot. Bonds33

About 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline

2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline (PubChem CID 159473904) has the molecular formula C185H243Cl4F8N13O11 and a molecular weight of 3118.85 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline
PubChem CID159473904
Molecular FormulaC185H243Cl4F8N13O11
Molecular Weight3118.85 g/mol
Exact Mass3114.75
IUPAC Name2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline
SMILESC=Cc1cc(C(C)C)ccc1F.C=Cc1ccc(C(C)C)cc1.C=Cc1ccc(C(C)C)cc1F.CC(C)c1ccc(C(=O)N2CCCC2)c(F)c1.CC(C)c1ccc(Cl)c(C(N)=O)c1.CC(C)c1ccc(N)c(Cl)c1.CC(C)c1ccc(N)c(OC(F)(F)F)c1.CC(C)c1cccc(CO)n1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccnc(F)c1.CC(C)c1ccncc1.CCC(=O)c1ccc(C(C)C)cc1Cl.CNC(=O)c1cc(C(C)C)ccc1Cl.CNC(=O)c1cc(F)cc(C(C)C)c1.COC(=O)c1cccc(C(C)C)c1.COc1cc(C(C)C)ccc1N.COc1cncc(C(C)C)c1.Cc1cncc(C(C)C)c1
InChIInChI=1S/C14H18FNO.C12H15ClO.C11H14ClNO.C11H14FNO.2C11H13F.C11H17N.C11H14O2.C11H14.C10H12ClNO.C10H12F3NO.C10H15NO.C9H12ClN.2C9H13NO.C9H13N.C8H10FN.C8H11N/c1-10(2)11-5-6-12(13(15)9-11)14(17)16-7-3-4-8-16;1-4-12(14)10-6-5-9(8(2)3)7-11(10)13;1-7(2)8-4-5-10(12)9(6-8)11(14)13-3;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-4-9-7-10(8(2)3)5-6-11(9)12;1-4-9-5-6-10(8(2)3)7-11(9)12;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-6(2)7-3-4-8(14)9(5-7)15-10(11,12)13;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)7-3-4-9(11)8(10)5-7;1-7(2)8-4-9(11-3)6-10-5-8;1-7(2)9-5-3-4-8(6-11)10-9;1-7(2)9-4-8(3)5-10-6-9;1-6(2)7-3-4-10-8(9)5-7;1-7(2)8-3-5-9-6-4-8/h5-6,9-10H,3-4,7-8H2,1-2H3;5-8H,4H2,1-3H3;2*4-7H,1-3H3,(H,13,14);2*4-8H,1H2,2-3H3;5-9H,1-4H3;4-8H,1-3H3;4-9H,1H2,2-3H3;3-6H,1-2H3,(H2,12,13);3-6H,14H2,1-2H3;4-7H,11H2,1-3H3;3-6H,11H2,1-2H3;4-7H,1-3H3;3-5,7,11H,6H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3
InChIKeyLWDGOMMPBIOBIX-UHFFFAOYSA-N
XLogP50.76
TPSA358.64 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003118.85
LogP ≤ 550.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline with MolForge

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Launch Full Analysis

Related Compounds

bis(1-chloro-2-methyl-4-propan-2-ylbenzene);1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,3-dimethyl-5-propan-2-ylbenzamide;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-5-propan-2-ylpyridine;methane;(6-methoxy-3-propan-2-yl-2-pyridinyl)methanol;tris(2-methyl-4-propan-2-ylaniline);1-methyl-3-propan-2-ylbenzene;tetrakis(2-methyl-4-propan-2-ylpyridine);2-methyl-5-propan-2-ylpyridine;tris(3-methyl-5-propan-2-ylpyridine);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;(4-propan-2-yl-3-pyridinyl)methanol;(6-propan-2-yl-2-pyridinyl)methanol;5-propan-2-ylpyrimidine;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 157770357
1-chloro-4-propan-2-ylbenzene;1-cyclobutyl-4-(2-methoxy-4-propan-2-ylphenyl)piperazine;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;3-propan-2-ylbenzamide;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;4-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidine;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 158388610
1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperidine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
CID 160465759
2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-fluoro-5-propan-2-ylpyridine;3-fluoro-5-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;bis(3-methoxy-5-propan-2-ylpyridine);(6-methoxy-3-propan-2-yl-2-pyridinyl)methanol;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(4-propan-2-yl-3-pyridinyl)methanol;(6-propan-2-yl-2-pyridinyl)methanol;5-propan-2-ylpyrimidine;4-propan-2-yl-2-(trifluoromethoxy)aniline;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 160934690
4-[[[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;methane;methyl 4-[[2-[2-[2-[[4-[[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate;molecular hydrogen;hydroiodide
CID 160382564
2-[4-(3-chlorophenyl)phenyl]-N-[(3-fluorophenyl)methyl]acetamide;2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[6-(3-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[6-(4-ethylphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[3-fluoro-5-(2-methylpropoxy)phenyl]-1-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]butan-2-one;N-[(3-fluorophenyl)methyl]-2-(6-phenyl-3-pyridinyl)acetamide;N-[(3-fluorophenyl)methyl]-2-(4-pyridin-2-ylphenyl)acetamide;N-[(3-fluorophenyl)methyl]-2-(4-pyridin-3-ylphenyl)acetamide;2-[6-(3-fluorophenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;2-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 161324947
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide
CID 163800188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline?
The IUPAC name of 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline (CID 159473904) is 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline?
The canonical SMILES for 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline is C=Cc1cc(C(C)C)ccc1F.C=Cc1ccc(C(C)C)cc1.C=Cc1ccc(C(C)C)cc1F.CC(C)c1ccc(C(=O)N2CCCC2)c(F)c1.CC(C)c1ccc(Cl)c(C(N)=O)c1.CC(C)c1ccc(N)c(Cl)c1.CC(C)c1ccc(N)c(OC(F)(F)F)c1.CC(C)c1cccc(CO)n1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccnc(F)c1.CC(C)c1ccncc1.CCC(=O)c1ccc(C(C)C)cc1Cl.CNC(=O)c1cc(C(C)C)ccc1Cl.CNC(=O)c1cc(F)cc(C(C)C)c1.COC(=O)c1cccc(C(C)C)c1.COc1cc(C(C)C)ccc1N.COc1cncc(C(C)C)c1.Cc1cncc(C(C)C)c1.
What is the InChIKey of 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline?
The InChIKey is LWDGOMMPBIOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO.C12H15ClO.C11H14ClNO.C11H14FNO.2C11H13F.C11H17N.C11H14O2.C11H14.C10H12ClNO.C10H12F3NO.C10H15NO.C9H12ClN.2C9H13NO.C9H13N.C8H10FN.C8H11N/c1-10(2)11-5-6-12(13(15)9-11)14(17)16-7-3-4-8-16;1-4-12(14)10-6-5-9(8(2)3)7-11(10)13;1-7(2)8-4-5-10(12)9(6-8)11(14)13-3;1-7(2)8-4-9(11(14)13-3)6-10(12)5-8;1-4-9-7-10(8(2)3)5-6-11(9)12;1-4-9-5-6-10(8(2)3)7-11(9)12;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-6(2)7-3-4-8(14)9(5-7)15-10(11,12)13;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)7-3-4-9(11)8(10)5-7;1-7(2)8-4-9(11-3)6-10-5-8;1-7(2)9-5-3-4-8(6-11)10-9;1-7(2)9-4-8(3)5-10-6-9;1-6(2)7-3-4-10-8(9)5-7;1-7(2)8-3-5-9-6-4-8/h5-6,9-10H,3-4,7-8H2,1-2H3;5-8H,4H2,1-3H3;2*4-7H,1-3H3,(H,13,14);2*4-8H,1H2,2-3H3;5-9H,1-4H3;4-8H,1-3H3;4-9H,1H2,2-3H3;3-6H,1-2H3,(H2,12,13);3-6H,14H2,1-2H3;4-7H,11H2,1-3H3;3-6H,11H2,1-2H3;4-7H,1-3H3;3-5,7,11H,6H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3.
What are the key properties of 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline?
2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline has a molecular weight of 3118.85 g/mol, XLogP of 50.76, 33 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 159473904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).