3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H18ClN3O — CID 63284421

IUPAC3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1ccc(Cl)cc1N
InChIInChI=1S/C13H18ClN3O/c1-18-8-7-17(6-2-5-15)10-11-3-4-12(14)9-13(11)16/h3-4,9H,2,6-8,10,16H2,1H3
InChIKeyDAXKOZGUVYHEJX-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.28
Rot. Bonds7

About 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63284421) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID63284421
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1ccc(Cl)cc1N
InChIInChI=1S/C13H18ClN3O/c1-18-8-7-17(6-2-5-15)10-11-3-4-12(14)9-13(11)16/h3-4,9H,2,6-8,10,16H2,1H3
InChIKeyDAXKOZGUVYHEJX-UHFFFAOYSA-N
XLogP2.28
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile 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 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 63284421) is 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1ccc(Cl)cc1N.
What is the InChIKey of 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is DAXKOZGUVYHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-18-8-7-17(6-2-5-15)10-11-3-4-12(14)9-13(11)16/h3-4,9H,2,6-8,10,16H2,1H3.
What are the key properties of 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 267.76 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63284421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).