2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile

C12H15ClN2O — CID 115129256

IUPAC2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(CNC(C)(C)C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-12(2,8-14)15-7-9-4-5-11(16-3)10(13)6-9/h4-6,15H,7H2,1-3H3
InChIKeyZDXZMRPUGNIWDG-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.74
Rot. Bonds4

About 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile (PubChem CID 115129256) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
PubChem CID115129256
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(CNC(C)(C)C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O/c1-12(2,8-14)15-7-9-4-5-11(16-3)10(13)6-9/h4-6,15H,7H2,1-3H3
InChIKeyZDXZMRPUGNIWDG-UHFFFAOYSA-N
XLogP2.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
2-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropanedinitrile
CID 82129305
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylpropane-1,3-diol
CID 113248212
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 65022002
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
N-[(3-chloro-4-methoxyphenyl)methyl]-3,5-dimethoxyaniline
CID 65022418
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79100066

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile (CID 115129256) is 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile is COc1ccc(CNC(C)(C)C#N)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile?
The InChIKey is ZDXZMRPUGNIWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-12(2,8-14)15-7-9-4-5-11(16-3)10(13)6-9/h4-6,15H,7H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile?
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile has a molecular weight of 238.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).