2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile

C17H17ClN2O — CID 43508838

IUPAC2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
SMILESCOc1ccc(CC(C)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(9-13-3-7-16(21-2)8-4-13)20-15-6-5-14(11-19)17(18)10-15/h3-8,10,12,20H,9H2,1-2H3
InChIKeyVXVUQJJERDAZQM-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile

2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile (PubChem CID 43508838) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
PubChem CID43508838
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
SMILESCOc1ccc(CC(C)Nc2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(9-13-3-7-16(21-2)8-4-13)20-15-6-5-14(11-19)17(18)10-15/h3-8,10,12,20H,9H2,1-2H3
InChIKeyVXVUQJJERDAZQM-UHFFFAOYSA-N
XLogP4.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile 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-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 62946195
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 107807278
4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
CID 107788231
N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115916812
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
CID 115744740
4-chloro-3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43786115
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile (CID 43508838) is 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile is COc1ccc(CC(C)Nc2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
The InChIKey is VXVUQJJERDAZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(9-13-3-7-16(21-2)8-4-13)20-15-6-5-14(11-19)17(18)10-15/h3-8,10,12,20H,9H2,1-2H3.
What are the key properties of 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 43508838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).