(1S)-1-[4-(benzyloxy)phenyl]ethan-1-amine

• ChemBase ID: 280636
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(ccc(OCc2ccccc2)cc1)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)OCc1ccccc1)N
• InChI: InChI=1S/C15H17NO/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10,12H,11,16H2,1H3/t12-/m0/s1
• InChIKey: QMDCQFSPDUEVRF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(benzyloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(benzyloxy)phenyl]ethanamine
• Synonyms: (1S)-1-[4-(benzyloxy)phenyl]ethanamine

Database IDs

• CAS Number: 186029-00-5
• MDL Number: MFCD06762032
• PubChem SID: 180666167
• PubChem CID: 40465634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.076519035
• LogD (pH = 7.4): 0.8359309
• Log P: 3.082391
• Molar Refractivity: 70.026 cm^3
• Polarizability: 27.697052 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.09

Product Information

• Purity: 95%