2-[4-(benzyloxy)phenyl]cyclopropan-1-amine hydrochloride

• ChemBase ID: 273695
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: C1(CC1N)c1ccc(OCc2ccccc2)cc1.Cl
• Canonical SMILES: NC1CC1c1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H17NO.ClH/c17-16-10-15(16)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12;/h1-9,15-16H,10-11,17H2;1H
• InChIKey: GZDISEHAIAEVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]cyclopropan-1-amine hydrochloride
• Synonyms: 2-[4-(benzyloxy)phenyl]cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18785540
• PubChem SID: 164329605
• PubChem CID: 54592903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.095341235
• LogD (pH = 7.4): 0.72125447
• Log P: 2.9056842
• Molar Refractivity: 72.7724 cm^3
• Polarizability: 28.722847 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%