N-(4-amino-2-methoxyphenyl)-3-methylbutanamide

• ChemBase ID: 45470
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)CC(C)C
• Canonical SMILES: COc1cc(N)ccc1NC(=O)CC(C)C
• InChI: InChI=1S/C12H18N2O2/c1-8(2)6-12(15)14-10-5-4-9(13)7-11(10)16-3/h4-5,7-8H,6,13H2,1-3H3,(H,14,15)
• InChIKey: BHCSETQJQCOFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)-3-methylbutanamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)-3-methylbutanamide
• Synonyms: N-(4-Amino-2-methoxyphenyl)-3-methylbutanamide

Database IDs

• CAS Number: 760204-87-3
• MDL Number: MFCD03906877
• PubChem SID: 162050233
• PubChem CID: 960631

CALCULATED PROPERTIES

• Acid pKa: 13.378483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6488816
• LogD (pH = 7.4): 1.6563857
• Log P: 1.6564826
• Molar Refractivity: 65.8611 cm^3
• Polarizability: 24.390362 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false