2-[4-(benzyloxy)phenyl]ethan-1-amine

• ChemBase ID: 80749
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: O(c1ccc(cc1)CCN)Cc1ccccc1
• Canonical SMILES: NCCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H17NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10-12,16H2
• InChIKey: MKKMZZXGIORPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]ethanamine
• Synonyms: 2-(4-Benzyloxyphenyl)ethylamine; 4-Benzyloxyphenethylamine

Database IDs

• CAS Number: 51179-05-6
• MDL Number: MFCD00025607
• PubChem SID: 162067869
• PubChem CID: 200957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0566862
• LogD (pH = 7.4): 0.6291933
• Log P: 2.9544773
• Molar Refractivity: 70.3622 cm^3
• Polarizability: 27.619196 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant