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

• ChemBase ID: 276420
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(N(Cc1ccc(N)cc1)C)OC
• Canonical SMILES: COC(=O)N(Cc1ccc(cc1)N)C
• InChI: InChI=1S/C10H14N2O2/c1-12(10(13)14-2)7-8-3-5-9(11)6-4-8/h3-6H,7,11H2,1-2H3
• InChIKey: QBOKRAZDJDMMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12174854
• PubChem SID: 164332330
• PubChem CID: 43458219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9052079
• LogD (pH = 7.4): 0.9315555
• Log P: 0.9319021
• Molar Refractivity: 55.1959 cm^3
• Polarizability: 20.736639 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%