N-[4-(1-aminoethyl)phenyl]pyridine-4-carboxamide

• ChemBase ID: 274408
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C(=O)(Nc1ccc(cc1)C(N)C)c1ccncc1
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)c1ccncc1)N
• InChI: InChI=1S/C14H15N3O/c1-10(15)11-2-4-13(5-3-11)17-14(18)12-6-8-16-9-7-12/h2-10H,15H2,1H3,(H,17,18)
• InChIKey: YLHOUXJZKHQYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-aminoethyl)phenyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[4-(1-aminoethyl)phenyl]pyridine-4-carboxamide
• Synonyms: N-[4-(1-aminoethyl)phenyl]pyridine-4-carboxamide

Database IDs

• MDL Number: MFCD09735553
• PubChem SID: 164330318
• PubChem CID: 16788788

CALCULATED PROPERTIES

• Acid pKa: 11.752094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6147734
• LogD (pH = 7.4): -0.8361337
• Log P: 1.3898016
• Molar Refractivity: 72.3268 cm^3
• Polarizability: 27.248028 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%