methyl N-[4-(2-aminoethyl)phenyl]carbamate hydrochloride

• ChemBase ID: 277168
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(Nc1ccc(cc1)CCN)OC.Cl
• Canonical SMILES: NCCc1ccc(cc1)NC(=O)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-14-10(13)12-9-4-2-8(3-5-9)6-7-11;/h2-5H,6-7,11H2,1H3,(H,12,13);1H
• InChIKey: SUIMELVPMXQEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[4-(2-aminoethyl)phenyl]carbamate hydrochloride
• IUPAC Traditional name: methyl N-[4-(2-aminoethyl)phenyl]carbamate hydrochloride
• Synonyms: methyl N-[4-(2-aminoethyl)phenyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD19686344
• PubChem SID: 164333078
• PubChem CID: 53621261

CALCULATED PROPERTIES

• Acid pKa: 13.174795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7646178
• LogD (pH = 7.4): -1.0512034
• Log P: 1.244677
• Molar Refractivity: 55.773 cm^3
• Polarizability: 21.028694 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%