[3-(4-chlorophenoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 76106
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: O(c1cc(ccc1)CN)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NCc1cccc(c1)Oc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15;/h1-8H,9,15H2;1H
• InChIKey: VFEWZXLNJNKEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-chlorophenoxy)phenyl]methanamine hydrochloride
• Synonyms: [3-(4-Chlorophenoxy)phenyl]methylamine hydrochloride; 3-(4-Chlorophenoxy)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD02089409
• PubChem SID: 162041021
• PubChem CID: 17749853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.22675297
• LogD (pH = 7.4): 1.246895
• Log P: 3.203346
• Molar Refractivity: 65.577 cm^3
• Polarizability: 25.87783 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant