2-(3,5-dichlorophenyl)-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 76215
• Molecular Formular: C14H14Cl3N
• Molecular Mass: 302.62666
• Monoisotopic Mass: 301.01918249
• SMILES: Clc1cc(cc(c1)Cl)C(c1ccccc1)CN.Cl
• Canonical SMILES: NCC(c1cc(Cl)cc(c1)Cl)c1ccccc1.Cl
• InChI: InChI=1S/C14H13Cl2N.ClH/c15-12-6-11(7-13(16)8-12)14(9-17)10-4-2-1-3-5-10;/h1-8,14H,9,17H2;1H
• InChIKey: CREGFWMDIFQDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)-2-phenylethanamine hydrochloride
• Synonyms: 2-(3,5-dichlorophenyl)-2-phenylethylamine hydrochloride

Database IDs

• MDL Number: MFCD01862523
• PubChem SID: 162041123
• PubChem CID: 17749835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0926803
• LogD (pH = 7.4): 1.899988
• Log P: 4.0945415
• Molar Refractivity: 73.4626 cm^3
• Polarizability: 28.7776 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true