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

• ChemBase ID: 5493
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: c1cc(ccc1[C@@H](c1ccccc1)CN)Cl
• Canonical SMILES: NC[C@H](c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1
• InChIKey: PNKKPFLBOWGVSF-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-chlorophenyl)-2-phenylethan-1-amine
• IUPAC Traditional name: (2R)-2-(4-chlorophenyl)-2-phenylethanamine
• Synonyms: (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE

Database IDs

• PubChem SID: 99444331; 160968921
• PubChem CID: 16122635

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 3.74
• LOG S: -4.15
• Solubility (Water): 1.63e-02 g/l

DETAILS

DrugBank - DB07860

Drug information: experimental