2-amino-N-methyl-N-(pyridin-2-ylmethyl)butanamide dihydrochloride

• ChemBase ID: 243354
• Molecular Formular: C11H19Cl2N3O
• Molecular Mass: 280.19406
• Monoisotopic Mass: 279.0905176
• SMILES: C(=O)(N(Cc1ncccc1)C)C(N)CC.Cl.Cl
• Canonical SMILES: CCC(C(=O)N(Cc1ccccn1)C)N.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-3-10(12)11(15)14(2)8-9-6-4-5-7-13-9;;/h4-7,10H,3,8,12H2,1-2H3;2*1H
• InChIKey: XDULVEWKPALPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-(pyridin-2-ylmethyl)butanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-methyl-N-(pyridin-2-ylmethyl)butanamide dihydrochloride
• Synonyms: 2-amino-N-methyl-N-(pyridin-2-ylmethyl)butanamide dihydrochloride

Database IDs

• MDL Number: MFCD22578654
• PubChem SID: 164299264
• PubChem CID: 71757233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.52921
• LogD (pH = 7.4): -0.9020247
• Log P: 0.17249317
• Molar Refractivity: 58.5704 cm^3
• Polarizability: 23.208784 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%