2-(4-chlorophenyl)-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 76214
• Molecular Formular: C14H15Cl2N
• Molecular Mass: 268.1816
• Monoisotopic Mass: 267.05815485
• SMILES: Clc1ccc(cc1)C(c1ccccc1)CN.Cl
• Canonical SMILES: NCC(c1ccccc1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C14H14ClN.ClH/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11;/h1-9,14H,10,16H2;1H
• InChIKey: KYGYPNIZCSHFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-phenylethanamine hydrochloride
• Synonyms: 2-(4-Chlorophenyl)-2-phenylethylamine hydrochloride

Database IDs

• CAS Number: 21998-50-5
• MDL Number: MFCD02089402
• PubChem SID: 162041122
• PubChem CID: 17749834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4860081
• LogD (pH = 7.4): 1.2626014
• Log P: 3.4904969
• Molar Refractivity: 68.6578 cm^3
• Polarizability: 26.936853 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant