3-[(pyridin-3-ylmethyl)amino]propanamide

• ChemBase ID: 24291
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(CCNCc1cnccc1)N
• Canonical SMILES: NC(=O)CCNCc1cccnc1
• InChI: InChI=1S/C9H13N3O/c10-9(13)3-5-12-7-8-2-1-4-11-6-8/h1-2,4,6,12H,3,5,7H2,(H2,10,13)
• InChIKey: YPTSYWFJVWRLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]propanamide
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]propanamide
• Synonyms: 3-[(3-Pyridinylmethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687259
• PubChem SID: 160987598
• PubChem CID: 5147168

CALCULATED PROPERTIES

• Acid pKa: 16.033491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6772223
• LogD (pH = 7.4): -2.0555582
• Log P: -0.7780244
• Molar Refractivity: 49.7553 cm^3
• Polarizability: 19.525879 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false