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

• ChemBase ID: 49493
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: C(=O)(C(N)(C)C)NCCC(O)C.Cl
• Canonical SMILES: CC(CCNC(=O)C(N)(C)C)O.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-6(11)4-5-10-7(12)8(2,3)9;/h6,11H,4-5,9H2,1-3H3,(H,10,12);1H
• InChIKey: SULGEMCOJFYCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562497
• PubChem SID: 162054256
• PubChem CID: 56832065

CALCULATED PROPERTIES

• Acid pKa: 15.42283
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7264767
• LogD (pH = 7.4): -2.2025518
• Log P: -0.94277924
• Molar Refractivity: 47.506 cm^3
• Polarizability: 18.831045 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false