N-[5-(aminomethyl)pyridin-2-yl]propanamide

• ChemBase ID: 241569
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N(c1ncc(cc1)CN)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cn1)CN
• InChI: InChI=1S/C9H13N3O/c1-2-9(13)12-8-4-3-7(5-10)6-11-8/h3-4,6H,2,5,10H2,1H3,(H,11,12,13)
• InChIKey: FIWLIWWKJUBVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(aminomethyl)pyridin-2-yl]propanamide
• IUPAC Traditional name: N-[5-(aminomethyl)pyridin-2-yl]propanamide
• Synonyms: N-[5-(aminomethyl)pyridin-2-yl]propanamide

Database IDs

• MDL Number: MFCD16715929
• PubChem SID: 164297479
• PubChem CID: 62350600

CALCULATED PROPERTIES

• Acid pKa: 12.105433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.523815
• LogD (pH = 7.4): -1.3142478
• Log P: 0.41404557
• Molar Refractivity: 52.1779 cm^3
• Polarizability: 19.516718 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.027

Product Information

• Purity: 95%