3-(benzylamino)-N-ethylpropanamide

• ChemBase ID: 24425
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(CCNCc1ccccc1)NCC
• Canonical SMILES: CCNC(=O)CCNCc1ccccc1
• InChI: InChI=1S/C12H18N2O/c1-2-14-12(15)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3,(H,14,15)
• InChIKey: NGXQOMZOLZOBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687318
• PubChem SID: 160987732
• PubChem CID: 28307107

CALCULATED PROPERTIES

• Acid pKa: 16.202261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.057671
• LogD (pH = 7.4): -0.6564615
• Log P: 1.0201321
• Molar Refractivity: 61.5575 cm^3
• Polarizability: 24.117434 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false