{3-[(benzyloxy)methyl]phenyl}methanamine

• ChemBase ID: 257666
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1c(COCc2ccccc2)cccc1CN
• Canonical SMILES: NCc1cccc(c1)COCc1ccccc1
• InChI: InChI=1S/C15H17NO/c16-10-14-7-4-8-15(9-14)12-17-11-13-5-2-1-3-6-13/h1-9H,10-12,16H2
• InChIKey: YSCFZTBGWPBNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(benzyloxy)methyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(benzyloxy)methyl]phenyl}methanamine
• Synonyms: 1-{3-[(benzyloxy)methyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09742739
• PubChem SID: 164313576
• PubChem CID: 16795921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28557497
• LogD (pH = 7.4): 0.6773113
• Log P: 2.699264
• Molar Refractivity: 70.7111 cm^3
• Polarizability: 27.708853 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%