3-({[4-(diethylamino)phenyl]methyl}amino)-N-ethylpropanamide

• ChemBase ID: 24516
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: C(=O)(CCNCc1ccc(N(CC)CC)cc1)NCC
• Canonical SMILES: CCNC(=O)CCNCc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C16H27N3O/c1-4-18-16(20)11-12-17-13-14-7-9-15(10-8-14)19(5-2)6-3/h7-10,17H,4-6,11-13H2,1-3H3,(H,18,20)
• InChIKey: QPIYEANJOIYTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(diethylamino)phenyl]methyl}amino)-N-ethylpropanamide
• IUPAC Traditional name: 3-({[4-(diethylamino)phenyl]methyl}amino)-N-ethylpropanamide
• Synonyms: 3-{[4-(Diethylamino)benzyl]amino}-N-ethylpropanamide

Database IDs

• MDL Number: MFCD10687393
• PubChem SID: 160987823
• PubChem CID: 28307247

CALCULATED PROPERTIES

• Acid pKa: 16.05958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4931883
• LogD (pH = 7.4): 0.067925476
• Log P: 1.8417919
• Molar Refractivity: 85.4833 cm^3
• Polarizability: 32.624397 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false