1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine

• ChemBase ID: 260852
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1c(c(OCc2ccccc2)ccc1C(N)C)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)C(N)C
• InChI: InChI=1S/C16H19NO2/c1-12(17)14-8-9-15(16(10-14)18-2)19-11-13-6-4-3-5-7-13/h3-10,12H,11,17H2,1-2H3
• InChIKey: UEDWXGBJKWDINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(benzyloxy)-3-methoxyphenyl]ethanamine
• Synonyms: 1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD05215399
• PubChem SID: 164316762
• PubChem CID: 4654648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07635723
• LogD (pH = 7.4): 0.73967206
• Log P: 2.9247198
• Molar Refractivity: 76.4892 cm^3
• Polarizability: 30.181301 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.829

Product Information

• Purity: 95%