tert-butyl N-[(3-aminophenyl)methyl]carbamate

• ChemBase ID: 261847
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(NCc1cc(N)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)N
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: LSOZALWRNWQPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-aminophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-aminophenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(3-aminophenyl)methyl]carbamate; tert-Butyl 3-aminobenzylcarbamate

Database IDs

• CAS Number: 147291-66-5
• MDL Number: MFCD04974010
• PubChem SID: 164317757
• PubChem CID: 10775412

CALCULATED PROPERTIES

• Acid pKa: 14.864554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7384121
• LogD (pH = 7.4): 1.761878
• Log P: 1.7621857
• Molar Refractivity: 64.1048 cm^3
• Polarizability: 24.414795 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%; 95+%; 98%