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

• ChemBase ID: 310919
• Molecular Formular: C14H15ClN2
• Molecular Mass: 246.7353
• Monoisotopic Mass: 246.09237617
• SMILES: n1ccc(CNCCc2ccc(Cl)cc2)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNCc1ccncc1
• InChI: InChI=1S/C14H15ClN2/c15-14-3-1-12(2-4-14)5-10-17-11-13-6-8-16-9-7-13/h1-4,6-9,17H,5,10-11H2
• InChIKey: LUNHCCVXOZOINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113248-70-7
• MDL Number: MFCD01135475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24251458
• LogD (pH = 7.4): 0.8542674
• Log P: 2.9311013
• Molar Refractivity: 71.3215 cm^3
• Polarizability: 27.858936 Å^3
• Polar Surface Area: 24.92 Å^2