tert-butyl N-[(2-aminophenyl)methyl]carbamate

• ChemBase ID: 293832
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: O=C(OC(C)(C)C)NCc1ccccc1N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1N
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: ZTBNOFSSMFDTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-aminophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-aminophenyl)methyl]carbamate
• Synonyms: tert-Butyl 2-aminobenzylcarbamate; (2-AMINO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER; (2-AMinobenzyl)carbaMic acid tert-butyl ester

Database IDs

• CAS Number: 162046-50-6; 125142-07-6
• PubChem SID: 180679363
• PubChem CID: 4409487

CALCULATED PROPERTIES

• Acid pKa: 14.829741
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7566085
• LogD (pH = 7.4): 1.762115
• Log P: 1.7621857
• Molar Refractivity: 64.1048 cm^3
• Polarizability: 24.41504 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%