(1S)-1-[2-(benzyloxy)phenyl]ethan-1-amine

• ChemBase ID: 280632
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(c(OCc2ccccc2)cccc1)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccccc1OCc1ccccc1)N
• InChI: InChI=1S/C15H17NO/c1-12(16)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13/h2-10,12H,11,16H2,1H3/t12-/m0/s1
• InChIKey: KHMOVQVVIPNUFM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2-(benzyloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(benzyloxy)phenyl]ethanamine
• Synonyms: (1S)-1-[2-(benzyloxy)phenyl]ethanamine

Database IDs

• CAS Number: 123982-82-1
• MDL Number: MFCD06762444
• PubChem SID: 180666163
• PubChem CID: 40465672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13544571
• LogD (pH = 7.4): 1.3083736
• Log P: 3.082391
• Molar Refractivity: 70.026 cm^3
• Polarizability: 27.697325 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%