1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine

C244H320BBr2Cl3N6O23S2 — CID 159609802

IUPAC1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC(=O)n1cc(C(C)C)c2ccccc21.CC(C)C1=CCc2ccc(Cl)cc21.CC(C)C1=CCc2ccccc21.CC(C)C1=Cc2ccccc2C1.CC(C)Cc1ccccc1.CC(C)c1c(Br)ccc2c1OCO2.CC(C)c1ccc(B(O)O)cc1.CC(C)c1ccc(N(C)CCO)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(S(=O)(=O)O)o1.CC(C)c1cccc(Br)c1.CC(C)c1ccccc1O.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cn(C)c2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.COc1cc(Cl)c(C(C)C)c(Cl)c1OC.COc1ccc(C(C)C)c(O)c1.COc1ccc(C(C)C)c(OC)c1.COc1ccc(C(C)C)cc1.Cc1cc(C)c(C(C)C)[nH]1.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C
InChIInChI=1S/C13H15NO.C12H13Cl.C12H19NO.C12H15N.C12H12O2.2C12H14.C11H14Cl2O2.C11H16O2.C11H14O2.C10H11BrO2.C10H14O2.C10H14O.2C10H14.C9H13BO2.C9H11Br.C9H15N.2C9H12O.2C8H11N.C8H12S.C7H10O4S/c1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-8(2)11-6-4-9-3-5-10(13)7-12(9)11;1-10(2)11-4-6-12(7-5-11)13(3)8-9-14;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-6(2)9-7(12)5-8(14-3)11(15-4)10(9)13;1-8(2)10-6-5-9(12-3)7-11(10)13-4;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-6(2)9-7(11)3-4-8-10(9)13-5-12-8;1-7(2)9-5-4-8(12-3)6-10(9)11;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-7-5-4-6-9(10)3;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)9-7(3)5-8(4)10-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-7(3)4-5-9-8;1-5(2)6-3-4-7(11-6)12(8,9)10/h4-9H,1-3H3;3,5-8H,4H2,1-2H3;4-7,10,14H,8-9H2,1-3H3;4-9H,1-3H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-6H,1-4H3;5-8H,1-4H3;4-8H,1-3H3;3-4,6H,5H2,1-2H3;4-7,11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-7,11-12H,1-2H3;3-7H,1-2H3;5-6,10H,1-4H3;2*3-7,10H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;3-5H,1-2H3,(H,8,9,10)
InChIKeyMMNPOVHEUYKXIM-UHFFFAOYSA-N
MW4046.38 g/mol
LogP67.67
Rot. Bonds37

About 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine

1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine (PubChem CID 159609802) has the molecular formula C244H320BBr2Cl3N6O23S2 and a molecular weight of 4046.38 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine
PubChem CID159609802
Molecular FormulaC244H320BBr2Cl3N6O23S2
Molecular Weight4046.38 g/mol
Exact Mass4040.10
IUPAC Name1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC(=O)n1cc(C(C)C)c2ccccc21.CC(C)C1=CCc2ccc(Cl)cc21.CC(C)C1=CCc2ccccc21.CC(C)C1=Cc2ccccc2C1.CC(C)Cc1ccccc1.CC(C)c1c(Br)ccc2c1OCO2.CC(C)c1ccc(B(O)O)cc1.CC(C)c1ccc(N(C)CCO)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(S(=O)(=O)O)o1.CC(C)c1cccc(Br)c1.CC(C)c1ccccc1O.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cn(C)c2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.COc1cc(Cl)c(C(C)C)c(Cl)c1OC.COc1ccc(C(C)C)c(O)c1.COc1ccc(C(C)C)c(OC)c1.COc1ccc(C(C)C)cc1.Cc1cc(C)c(C(C)C)[nH]1.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C
InChIInChI=1S/C13H15NO.C12H13Cl.C12H19NO.C12H15N.C12H12O2.2C12H14.C11H14Cl2O2.C11H16O2.C11H14O2.C10H11BrO2.C10H14O2.C10H14O.2C10H14.C9H13BO2.C9H11Br.C9H15N.2C9H12O.2C8H11N.C8H12S.C7H10O4S/c1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-8(2)11-6-4-9-3-5-10(13)7-12(9)11;1-10(2)11-4-6-12(7-5-11)13(3)8-9-14;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-6(2)9-7(12)5-8(14-3)11(15-4)10(9)13;1-8(2)10-6-5-9(12-3)7-11(10)13-4;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-6(2)9-7(11)3-4-8-10(9)13-5-12-8;1-7(2)9-5-4-8(12-3)6-10(9)11;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-7-5-4-6-9(10)3;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)9-7(3)5-8(4)10-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-7(3)4-5-9-8;1-5(2)6-3-4-7(11-6)12(8,9)10/h4-9H,1-3H3;3,5-8H,4H2,1-2H3;4-7,10,14H,8-9H2,1-3H3;4-9H,1-3H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-6H,1-4H3;5-8H,1-4H3;4-8H,1-3H3;3-4,6H,5H2,1-2H3;4-7,11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-7,11-12H,1-2H3;3-7H,1-2H3;5-6,10H,1-4H3;2*3-7,10H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;3-5H,1-2H3,(H,8,9,10)
InChIKeyMMNPOVHEUYKXIM-UHFFFAOYSA-N
XLogP67.67
TPSA390.98 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004046.38
LogP ≤ 567.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine (CID 159609802) is 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine is CC(=O)n1cc(C(C)C)c2ccccc21.CC(C)C1=CCc2ccc(Cl)cc21.CC(C)C1=CCc2ccccc21.CC(C)C1=Cc2ccccc2C1.CC(C)Cc1ccccc1.CC(C)c1c(Br)ccc2c1OCO2.CC(C)c1ccc(B(O)O)cc1.CC(C)c1ccc(N(C)CCO)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(S(=O)(=O)O)o1.CC(C)c1cccc(Br)c1.CC(C)c1ccccc1O.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cn(C)c2ccccc12.CC(C)c1coc2ccccc2c1=O.COC(=O)c1ccc(C(C)C)cc1.COc1cc(Cl)c(C(C)C)c(Cl)c1OC.COc1ccc(C(C)C)c(O)c1.COc1ccc(C(C)C)c(OC)c1.COc1ccc(C(C)C)cc1.Cc1cc(C)c(C(C)C)[nH]1.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The InChIKey is MMNPOVHEUYKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C12H13Cl.C12H19NO.C12H15N.C12H12O2.2C12H14.C11H14Cl2O2.C11H16O2.C11H14O2.C10H11BrO2.C10H14O2.C10H14O.2C10H14.C9H13BO2.C9H11Br.C9H15N.2C9H12O.2C8H11N.C8H12S.C7H10O4S/c1-9(2)12-8-14(10(3)15)13-7-5-4-6-11(12)13;1-8(2)11-6-4-9-3-5-10(13)7-12(9)11;1-10(2)11-4-6-12(7-5-11)13(3)8-9-14;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-8(2)10-7-14-11-6-4-3-5-9(11)12(10)13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-6(2)9-7(12)5-8(14-3)11(15-4)10(9)13;1-8(2)10-6-5-9(12-3)7-11(10)13-4;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-6(2)9-7(11)3-4-8-10(9)13-5-12-8;1-7(2)9-5-4-8(12-3)6-10(9)11;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-7-5-4-6-9(10)3;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)9-7(3)5-8(4)10-9;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-7(3)4-5-9-8;1-5(2)6-3-4-7(11-6)12(8,9)10/h4-9H,1-3H3;3,5-8H,4H2,1-2H3;4-7,10,14H,8-9H2,1-3H3;4-9H,1-3H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-6,8-9H,7H2,1-2H3;5-6H,1-4H3;5-8H,1-4H3;4-8H,1-3H3;3-4,6H,5H2,1-2H3;4-7,11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-7,11-12H,1-2H3;3-7H,1-2H3;5-6,10H,1-4H3;2*3-7,10H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;3-5H,1-2H3,(H,8,9,10).
What are the key properties of 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine has a molecular weight of 4046.38 g/mol, XLogP of 67.67, 37 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;5-bromo-4-propan-2-yl-1,3-benzodioxole;5-chloro-3-propan-2-yl-1H-indene;1,3-dichloro-4,5-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;3,5-dimethyl-2-propan-2-yl-1H-pyrrole;1-methoxy-4-propan-2-ylbenzene;5-methoxy-2-propan-2-ylphenol;2-(N-methyl-4-propan-2-ylanilino)ethanol;1-methyl-2-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methyl-3-propan-2-ylindole;3-methyl-2-propan-2-ylthiophene;2-methylpropylbenzene;3-propan-2-ylchromen-4-one;5-propan-2-ylfuran-2-sulfonic acid;2-propan-2-yl-1H-indene;3-propan-2-yl-1H-indene;1-(3-propan-2-ylindol-1-yl)ethanone;2-propan-2-ylphenol;4-propan-2-ylphenol;(4-propan-2-ylphenyl)boronic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine is sourced from PubChem (CID 159609802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).