N-(3-aminopropyl)-2-methylpropanamide hydrochloride

• ChemBase ID: 243622
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NCCCN)C(C)C.Cl
• Canonical SMILES: NCCCNC(=O)C(C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-6(2)7(10)9-5-3-4-8;/h6H,3-5,8H2,1-2H3,(H,9,10);1H
• InChIKey: XIBCSYCICLWQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-methylpropanamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-2-methylpropanamide hydrochloride
• Synonyms: N-(3-aminopropyl)-2-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD22578715
• PubChem SID: 164299532
• PubChem CID: 71757297

CALCULATED PROPERTIES

• Acid pKa: 16.421711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3086503
• LogD (pH = 7.4): -2.584562
• Log P: -0.3001142
• Molar Refractivity: 41.3792 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.219

Product Information

• Purity: 95%