4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile

C17H18ClN3 — CID 62971467

IUPAC4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile
SMILESCC(N)C(c1ccccc1Cl)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18ClN3/c1-12(20)17(15-5-3-4-6-16(15)18)21(2)14-9-7-13(11-19)8-10-14/h3-10,12,17H,20H2,1-2H3
InChIKeyIOJUNACBYGFBDS-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.74
Rot. Bonds4

About 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile

4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile (PubChem CID 62971467) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile
PubChem CID62971467
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile
SMILESCC(N)C(c1ccccc1Cl)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18ClN3/c1-12(20)17(15-5-3-4-6-16(15)18)21(2)14-9-7-13(11-19)8-10-14/h3-10,12,17H,20H2,1-2H3
InChIKeyIOJUNACBYGFBDS-UHFFFAOYSA-N
XLogP3.74
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile 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 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile (CID 62971467) is 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile is CC(N)C(c1ccccc1Cl)N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile?
The InChIKey is IOJUNACBYGFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-12(20)17(15-5-3-4-6-16(15)18)21(2)14-9-7-13(11-19)8-10-14/h3-10,12,17H,20H2,1-2H3.
What are the key properties of 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile?
4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile has a molecular weight of 299.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-1-(2-chlorophenyl)propyl]-methylamino]benzonitrile is sourced from PubChem (CID 62971467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).