[(2-chlorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13177
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1ccc(c(c1)CNCc1cccnc1)Cl
• Canonical SMILES: Clc1ccccc1CNCc1cccnc1
• InChI: InChI=1S/C13H13ClN2/c14-13-6-2-1-5-12(13)10-16-9-11-4-3-7-15-8-11/h1-8,16H,9-10H2
• InChIKey: COZWJDQWGHMDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Chloro-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD02609563
• PubChem SID: 160976484
• PubChem CID: 754833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22453855
• LogD (pH = 7.4): 1.9581244
• Log P: 2.64244
• Molar Refractivity: 66.5665 cm^3
• Polarizability: 26.097534 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false