methyl N-(4-aminophenyl)-N-methylcarbamate

• ChemBase ID: 263295
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(N(c1ccc(N)cc1)C)OC
• Canonical SMILES: COC(=O)N(c1ccc(cc1)N)C
• InChI: InChI=1S/C9H12N2O2/c1-11(9(12)13-2)8-5-3-7(10)4-6-8/h3-6H,10H2,1-2H3
• InChIKey: ZKGGELKXEUSJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11184928
• PubChem SID: 164319205
• PubChem CID: 28894597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85915583
• LogD (pH = 7.4): 0.8653084
• Log P: 0.86538744
• Molar Refractivity: 50.3609 cm^3
• Polarizability: 18.88734 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%