propan-2-yl N-[(4-aminophenyl)methyl]carbamate hydrochloride

• ChemBase ID: 275944
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(NCc1ccc(N)cc1)OC(C)C.Cl
• Canonical SMILES: CC(OC(=O)NCc1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8(2)15-11(14)13-7-9-3-5-10(12)6-4-9;/h3-6,8H,7,12H2,1-2H3,(H,13,14);1H
• InChIKey: GUUAGODLSAENFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[(4-aminophenyl)methyl]carbamate hydrochloride
• IUPAC Traditional name: isopropyl N-[(4-aminophenyl)methyl]carbamate hydrochloride
• Synonyms: propan-2-yl N-[(4-aminophenyl)methyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD01737755
• PubChem SID: 164331854
• PubChem CID: 5744807

CALCULATED PROPERTIES

• Acid pKa: 14.836029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4613707
• LogD (pH = 7.4): 1.4813482
• Log P: 1.481609
• Molar Refractivity: 59.4666 cm^3
• Polarizability: 22.575146 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%