2-amino-N-(3-hydroxybutyl)-3-methylbutanamide hydrochloride

• ChemBase ID: 49492
• Molecular Formular: C9H21ClN2O2
• Molecular Mass: 224.72824
• Monoisotopic Mass: 224.1291556
• SMILES: C(=O)(C(N)C(C)C)NCCC(O)C.Cl
• Canonical SMILES: CC(CCNC(=O)C(C(C)C)N)O.Cl
• InChI: InChI=1S/C9H20N2O2.ClH/c1-6(2)8(10)9(13)11-5-4-7(3)12;/h6-8,12H,4-5,10H2,1-3H3,(H,11,13);1H
• InChIKey: ASUSMBRGFAAFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-hydroxybutyl)-3-methylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-hydroxybutyl)-3-methylbutanamide hydrochloride
• Synonyms: 2-Amino-N-(3-hydroxybutyl)-3-methylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562496
• PubChem SID: 162054255
• PubChem CID: 56832063

CALCULATED PROPERTIES

• Acid pKa: 15.454766
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2110517
• LogD (pH = 7.4): -1.629314
• Log P: -0.4880499
• Molar Refractivity: 51.7883 cm^3
• Polarizability: 20.667645 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false