ethyl N-(4-aminophenyl)-N-methylcarbamate hydrochloride

• ChemBase ID: 262867
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(N(c1ccc(N)cc1)C)OCC.Cl
• Canonical SMILES: CCOC(=O)N(c1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-3-14-10(13)12(2)9-6-4-8(11)5-7-9;/h4-7H,3,11H2,1-2H3;1H
• InChIKey: MRPYQALSMVSQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-aminophenyl)-N-methylcarbamate hydrochloride
• IUPAC Traditional name: ethyl N-(4-aminophenyl)-N-methylcarbamate hydrochloride
• Synonyms: ethyl N-(4-aminophenyl)-N-methylcarbamate hydrochloride

Database IDs

• MDL Number: MFCD13195900
• PubChem SID: 164318777
• PubChem CID: 45792178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2156017
• LogD (pH = 7.4): 1.2221117
• Log P: 1.2221954
• Molar Refractivity: 55.1095 cm^3
• Polarizability: 20.7243 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%