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

• ChemBase ID: 24515
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: C(=O)(CCNCc1ccc(N(CC)CC)cc1)NC
• Canonical SMILES: CCN(c1ccc(cc1)CNCCC(=O)NC)CC
• InChI: InChI=1S/C15H25N3O/c1-4-18(5-2)14-8-6-13(7-9-14)12-17-11-10-15(19)16-3/h6-9,17H,4-5,10-12H2,1-3H3,(H,16,19)
• InChIKey: HKWUGQCOGUIRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687392
• PubChem SID: 160987822
• PubChem CID: 28307245

CALCULATED PROPERTIES

• Acid pKa: 16.117336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8499982
• LogD (pH = 7.4): -0.2888895
• Log P: 1.4849839
• Molar Refractivity: 80.7347 cm^3
• Polarizability: 30.779858 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false