methyl N-[4-(aminomethyl)phenyl]carbamate

• ChemBase ID: 258579
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(Nc1ccc(cc1)CN)OC
• Canonical SMILES: NCc1ccc(cc1)NC(=O)OC
• InChI: InChI=1S/C9H12N2O2/c1-13-9(12)11-8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: HSBBHPHSCXVUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[4-(aminomethyl)phenyl]carbamate
• IUPAC Traditional name: methyl N-[4-(aminomethyl)phenyl]carbamate
• Synonyms: methyl N-[4-(aminomethyl)phenyl]carbamate

Database IDs

• MDL Number: MFCD11129036
• PubChem SID: 164314489
• PubChem CID: 28378289

CALCULATED PROPERTIES

• Acid pKa: 13.049307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0279472
• LogD (pH = 7.4): -1.0585419
• Log P: 0.95601577
• Molar Refractivity: 51.018 cm^3
• Polarizability: 19.263346 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%