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

• ChemBase ID: 24511
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=O)(CCNCc1cnccc1)NC
• Canonical SMILES: CNC(=O)CCNCc1cccnc1
• InChI: InChI=1S/C10H15N3O/c1-11-10(14)4-6-13-8-9-3-2-5-12-7-9/h2-3,5,7,13H,4,6,8H2,1H3,(H,11,14)
• InChIKey: NVWNLSPWFUKHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(pyridin-3-ylmethyl)amino]propanamide
• IUPAC Traditional name: N-methyl-3-[(pyridin-3-ylmethyl)amino]propanamide
• Synonyms: N-Methyl-3-[(3-pyridinylmethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687390
• PubChem SID: 160987818
• PubChem CID: 28307241

CALCULATED PROPERTIES

• Acid pKa: 15.686141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.453358
• LogD (pH = 7.4): -1.8315603
• Log P: -0.5543483
• Molar Refractivity: 54.652 cm^3
• Polarizability: 21.366491 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false