tert-butyl N-[3-(aminomethyl)phenyl]carbamate

• ChemBase ID: 12223
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1cc(cc(c1)NC(=O)OC(C)(C)C)CN
• Canonical SMILES: NCc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: NXQNEOIMZVWHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(aminomethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(aminomethyl)phenyl]carbamate
• Synonyms: 3-Aminobenzylamine, 3-BOC protected; 3-[(tert-Butoxycarbonyl)amino]benzylamine; tert-Butyl [3-(aminomethyl)phenyl]carbamate; 3-(Aminomethyl)aniline, 1-BOC protected; tert-Butyl 3-(aminomethyl)phenylcarbamate; (3-Aminomethyl-phenyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 205318-52-1
• MDL Number: MFCD01317790
• PubChem SID: 160975530
• PubChem CID: 2756481

CALCULATED PROPERTIES

• Acid pKa: 12.988935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9675504
• LogD (pH = 7.4): 0.04654183
• Log P: 2.0099754
• Molar Refractivity: 64.8236 cm^3
• Polarizability: 24.784166 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°C
• Boiling Point: 135-138°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%