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

• ChemBase ID: 24512
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(CCNCc1cnccc1)NCC
• Canonical SMILES: CCNC(=O)CCNCc1cccnc1
• InChI: InChI=1S/C11H17N3O/c1-2-14-11(15)5-7-13-9-10-4-3-6-12-8-10/h3-4,6,8,13H,2,5,7,9H2,1H3,(H,14,15)
• InChIKey: IXNAIIBHBJBTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687391
• PubChem SID: 160987819
• PubChem CID: 28307243

CALCULATED PROPERTIES

• Acid pKa: 15.660751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0965462
• LogD (pH = 7.4): -1.4747454
• Log P: -0.19754033
• Molar Refractivity: 59.4006 cm^3
• Polarizability: 23.208021 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false