2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile

C16H15ClN2O — CID 46187811

IUPAC2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile
SMILESCOc1cccc(NC(C)(C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O/c1-16(11-18,12-6-8-13(17)9-7-12)19-14-4-3-5-15(10-14)20-2/h3-10,19H,1-2H3
InChIKeyDBODKPCQWNYDSY-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.20
Rot. Bonds4

About 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile

2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile (PubChem CID 46187811) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile
PubChem CID46187811
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile
SMILESCOc1cccc(NC(C)(C#N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O/c1-16(11-18,12-6-8-13(17)9-7-12)19-14-4-3-5-15(10-14)20-2/h3-10,19H,1-2H3
InChIKeyDBODKPCQWNYDSY-UHFFFAOYSA-N
XLogP4.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 82963424
2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
CID 60990481
2-(4-chlorophenyl)-2-(3-methoxyanilino)butan-1-ol
CID 61049075
(2R)-2-(4-chloroanilino)-2-pyridin-3-ylpropanenitrile
CID 825086
N-[2-(4-chlorophenoxy)propyl]-3-methoxyaniline
CID 54797523
2-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 114079942
2-ethyl-2-(3-methoxyanilino)-3-methylbutanenitrile
CID 54886890
2-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylpropanenitrile
CID 13488696
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
CID 143680816
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile (CID 46187811) is 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile is COc1cccc(NC(C)(C#N)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile?
The InChIKey is DBODKPCQWNYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-16(11-18,12-6-8-13(17)9-7-12)19-14-4-3-5-15(10-14)20-2/h3-10,19H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile?
2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile has a molecular weight of 286.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile is sourced from PubChem (CID 46187811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).