[4-(2-chlorophenoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 76382
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: O(c1ccccc1Cl)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1ccccc1Cl.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c14-12-3-1-2-4-13(12)16-11-7-5-10(9-15)6-8-11;/h1-8H,9,15H2;1H
• InChIKey: PWEYZRJAHCXATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-chlorophenoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(2-chlorophenoxy)phenyl]methanamine hydrochloride
• Synonyms: 4-(2-chlorophenoxy)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD03840156
• PubChem SID: 162041287
• PubChem CID: 17749865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21770439
• LogD (pH = 7.4): 1.1745173
• Log P: 3.203346
• Molar Refractivity: 65.577 cm^3
• Polarizability: 25.90569 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true