[2-(4-chlorophenyl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 310832
• Molecular Formular: C14H15ClN2
• Molecular Mass: 246.7353
• Monoisotopic Mass: 246.09237617
• SMILES: n1cc(CNCCc2ccc(Cl)cc2)ccc1
• Canonical SMILES: Clc1ccc(cc1)CCNCc1cccnc1
• InChI: InChI=1S/C14H15ClN2/c15-14-5-3-12(4-6-14)7-9-17-11-13-2-1-8-16-10-13/h1-6,8,10,17H,7,9,11H2
• InChIKey: KZJZOFGDJZVABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(4-chlorophenyl)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: 2-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)ethanamine

Database IDs

• CAS Number: 113248-68-3
• MDL Number: MFCD01135792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22710843
• LogD (pH = 7.4): 0.9473602
• Log P: 2.9311013
• Molar Refractivity: 71.3215 cm^3
• Polarizability: 27.859194 Å^3
• Polar Surface Area: 24.92 Å^2