N-[4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenyl]acetamide

• ChemBase ID: 285913
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: C(=O)(Nc1ccc(cc1)CNCCc1cnccc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCCc1cccnc1
• InChI: InChI=1S/C16H19N3O/c1-13(20)19-16-6-4-15(5-7-16)12-18-10-8-14-3-2-9-17-11-14/h2-7,9,11,18H,8,10,12H2,1H3,(H,19,20)
• InChIKey: FIHTVMCTPDWEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD21602667
• PubChem SID: 180671444
• PubChem CID: 47186016

CALCULATED PROPERTIES

• Acid pKa: 14.355132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6281875
• LogD (pH = 7.4): -0.6157246
• Log P: 1.5647669
• Molar Refractivity: 81.3797 cm^3
• Polarizability: 30.881666 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%