4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine

C180H245ClN12O11S2 — CID 160824322

IUPAC4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine
SMILESC/C(=C\c1ccccc1)C(C)C.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cccc(CCS(C)(=O)=O)c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1cccc(N2CCOCC2)c1.CCn1c(C(C)(C)C)cc2ccccc21.CN(C)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C)cc(C(C)C)c1.Cn1nc(C#N)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C17H18O2.C14H18N2.C14H21NO.C14H19N.C13H15N3.C13H17NO3.C13H19NO.C13H20O2S.C12H15N.C12H19N.C12H16.C11H15Cl.C11H17NO2S.C11H16/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;1-5-15-12-9-7-6-8-11(12)10-13(15)14(2,3)4;1-13(2,3)9-5-6-12-10(7-9)11(8-14)15-16(12)4;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-13(2,3)12-7-5-6-11(10-12)8-9-16(4,14)15;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2)11(3)9-12-7-5-4-6-8-12;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-8(2)11-6-9(3)5-10(4)7-11/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;6-10H,1-5H3,(H,15,16);6-10H,5H2,1-4H3;5-7H,1-4H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-5,10-11H,6-9H2,1-2H3;5-7,10H,8-9H2,1-4H3;4-8,13H,1-3H3;6-9H,1-5H3;4-10H,1-3H3;5-7H,1-4H3;4-7,9,12H,8H2,1-3H3;5-8H,1-4H3/b;;;;;;;;;;11-9+;;;
InChIKeySFYPQJPXHWMKEV-CUXLFGCXSA-N
MW2852.60 g/mol
LogP44.32
Rot. Bonds26

About 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine

4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine (PubChem CID 160824322) has the molecular formula C180H245ClN12O11S2 and a molecular weight of 2852.60 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine
PubChem CID160824322
Molecular FormulaC180H245ClN12O11S2
Molecular Weight2852.60 g/mol
Exact Mass2849.81
IUPAC Name4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine
SMILESC/C(=C\c1ccccc1)C(C)C.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cccc(CCS(C)(=O)=O)c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1cccc(N2CCOCC2)c1.CCn1c(C(C)(C)C)cc2ccccc21.CN(C)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C)cc(C(C)C)c1.Cn1nc(C#N)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C17H18O2.C14H18N2.C14H21NO.C14H19N.C13H15N3.C13H17NO3.C13H19NO.C13H20O2S.C12H15N.C12H19N.C12H16.C11H15Cl.C11H17NO2S.C11H16/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;1-5-15-12-9-7-6-8-11(12)10-13(15)14(2,3)4;1-13(2,3)9-5-6-12-10(7-9)11(8-14)15-16(12)4;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-13(2,3)12-7-5-6-11(10-12)8-9-16(4,14)15;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2)11(3)9-12-7-5-4-6-8-12;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-8(2)11-6-9(3)5-10(4)7-11/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;6-10H,1-5H3,(H,15,16);6-10H,5H2,1-4H3;5-7H,1-4H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-5,10-11H,6-9H2,1-2H3;5-7,10H,8-9H2,1-4H3;4-8,13H,1-3H3;6-9H,1-5H3;4-10H,1-3H3;5-7H,1-4H3;4-7,9,12H,8H2,1-3H3;5-8H,1-4H3/b;;;;;;;;;;11-9+;;;
InChIKeySFYPQJPXHWMKEV-CUXLFGCXSA-N
XLogP44.32
TPSA279.13 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms206
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002852.60
LogP ≤ 544.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine?
The IUPAC name of 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine (CID 160824322) is 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine?
The canonical SMILES for 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine is C/C(=C\c1ccccc1)C(C)C.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cccc(CCS(C)(=O)=O)c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1cccc(N2CCOCC2)c1.CCn1c(C(C)(C)C)cc2ccccc21.CN(C)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C)cc(C(C)C)c1.Cn1nc(C#N)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine?
The InChIKey is SFYPQJPXHWMKEV-CUXLFGCXSA-N. The full InChI is InChI=1S/C17H18O2.C14H18N2.C14H21NO.C14H19N.C13H15N3.C13H17NO3.C13H19NO.C13H20O2S.C12H15N.C12H19N.C12H16.C11H15Cl.C11H17NO2S.C11H16/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;1-5-15-12-9-7-6-8-11(12)10-13(15)14(2,3)4;1-13(2,3)9-5-6-12-10(7-9)11(8-14)15-16(12)4;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-13(2,3)12-7-5-6-11(10-12)8-9-16(4,14)15;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-10(2)11(3)9-12-7-5-4-6-8-12;1-8-7-9(11(2,3)4)5-6-10(8)12;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-8(2)11-6-9(3)5-10(4)7-11/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;6-10H,1-5H3,(H,15,16);6-10H,5H2,1-4H3;5-7H,1-4H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);3-5,10-11H,6-9H2,1-2H3;5-7,10H,8-9H2,1-4H3;4-8,13H,1-3H3;6-9H,1-5H3;4-10H,1-3H3;5-7H,1-4H3;4-7,9,12H,8H2,1-3H3;5-8H,1-4H3/b;;;;;;;;;;11-9+;;;.
What are the key properties of 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine?
4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine has a molecular weight of 2852.60 g/mol, XLogP of 44.32, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-methylbenzene;3-tert-butyl-N,N-dimethylaniline;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine is sourced from PubChem (CID 160824322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).