[4-(benzyloxy)-3-methoxyphenyl]methanamine

• ChemBase ID: 249244
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c(OCc2ccccc2)ccc(c1)CN)OC
• Canonical SMILES: COc1cc(CN)ccc1OCc1ccccc1
• InChI: InChI=1S/C15H17NO2/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9H,10-11,16H2,1H3
• InChIKey: KGFTVIUXEMKAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67023-43-2
• MDL Number: MFCD06655641
• PubChem SID: 164305154
• PubChem CID: 4962212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47197437
• LogD (pH = 7.4): 0.52475774
• Log P: 2.5081449
• Molar Refractivity: 72.0704 cm^3
• Polarizability: 28.336111 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%