benzyl N-[(3-aminophenyl)methyl]carbamate

• ChemBase ID: 800948
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: N(C(=O)OCc1ccccc1)Cc1cc(ccc1)N
• Canonical SMILES: O=C(NCc1cccc(c1)N)OCc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c16-14-8-4-7-13(9-14)10-17-15(18)19-11-12-5-2-1-3-6-12/h1-9H,10-11,16H2,(H,17,18)
• InChIKey: ODFMBKSFAAEDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3-aminophenyl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(3-aminophenyl)methyl]carbamate
• Synonyms: (3-Amino-benzyl)-carbamic acid benzyl ester

Database IDs

• CAS Number: 374554-26-4

CALCULATED PROPERTIES

• Acid pKa: 14.681514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4150174
• LogD (pH = 7.4): 2.432472
• Log P: 2.4326992
• Molar Refractivity: 74.9118 cm^3
• Polarizability: 28.480225 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%