3-(benzylamino)-N-methylpropanamide

• ChemBase ID: 24424
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(CCNCc1ccccc1)NC
• Canonical SMILES: CNC(=O)CCNCc1ccccc1
• InChI: InChI=1S/C11H16N2O/c1-12-11(14)7-8-13-9-10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3,(H,12,14)
• InChIKey: KQCWGCBBBFZBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-N-methylpropanamide
• IUPAC Traditional name: 3-(benzylamino)-N-methylpropanamide
• Synonyms: 3-(Benzylamino)-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687317
• PubChem SID: 160987731
• PubChem CID: 28307105

CALCULATED PROPERTIES

• Acid pKa: 16.266695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4144814
• LogD (pH = 7.4): -1.0132765
• Log P: 0.6633241
• Molar Refractivity: 56.8089 cm^3
• Polarizability: 22.272726 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false