2-amino-N-[1-(pyridin-2-yl)ethyl]butanamide

• ChemBase ID: 242154
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(NC(c1ncccc1)C)C(N)CC
• Canonical SMILES: CCC(C(=O)NC(c1ccccn1)C)N
• InChI: InChI=1S/C11H17N3O/c1-3-9(12)11(15)14-8(2)10-6-4-5-7-13-10/h4-9H,3,12H2,1-2H3,(H,14,15)
• InChIKey: SWRJAKBKZRZPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(pyridin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 2-amino-N-[1-(pyridin-2-yl)ethyl]butanamide
• Synonyms: 2-amino-N-[1-(pyridin-2-yl)ethyl]butanamide

Database IDs

• MDL Number: MFCD12104791
• PubChem SID: 164298064
• PubChem CID: 43649610

CALCULATED PROPERTIES

• Acid pKa: 13.309874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1847816
• LogD (pH = 7.4): -0.56288046
• Log P: 0.51758134
• Molar Refractivity: 58.1676 cm^3
• Polarizability: 23.208467 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%