2-methylpropyl N-(3-aminophenyl)carbamate

• ChemBase ID: 263660
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(Nc1cc(N)ccc1)OCC(C)C
• Canonical SMILES: CC(COC(=O)Nc1cccc(c1)N)C
• InChI: InChI=1S/C11H16N2O2/c1-8(2)7-15-11(14)13-10-5-3-4-9(12)6-10/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: YLAXKIKEYZRKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl N-(3-aminophenyl)carbamate
• IUPAC Traditional name: 2-methylpropyl N-(3-aminophenyl)carbamate
• Synonyms: 2-methylpropyl N-(3-aminophenyl)carbamate

Database IDs

• MDL Number: MFCD11128933
• PubChem SID: 164319570
• PubChem CID: 43185964

CALCULATED PROPERTIES

• Acid pKa: 13.001035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2348254
• LogD (pH = 7.4): 2.2454858
• Log P: 2.2456245
• Molar Refractivity: 60.9892 cm^3
• Polarizability: 22.564678 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%