5-amino-2-methoxy-N-methylbenzamide

• ChemBase ID: 123920
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)NC)c(ccc(c1)N)OC
• Canonical SMILES: CNC(=O)c1cc(N)ccc1OC
• InChI: InChI=1S/C9H12N2O2/c1-11-9(12)7-5-6(10)3-4-8(7)13-2/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: CMVQJCATQGDCJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxy-N-methylbenzamide
• IUPAC Traditional name: 5-amino-2-methoxy-N-methylbenzamide
• Synonyms: 5-amino-2-methoxy-N-methylbenzamide

Database IDs

• CAS Number: 194025-85-9
• MDL Number: MFCD11505338
• PubChem SID: 162218273
• PubChem CID: 22060686

CALCULATED PROPERTIES

• Acid pKa: 14.156817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04636147
• LogD (pH = 7.4): 0.06077792
• Log P: 0.060964957
• Molar Refractivity: 51.1967 cm^3
• Polarizability: 18.675234 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true