2-amino-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 48839
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: N1(C(=O)C(N)C(C)C)c2c(CCC1)cccc2.Cl
• Canonical SMILES: CC(C(C(=O)N1CCCc2c1cccc2)N)C.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-10(2)13(15)14(17)16-9-5-7-11-6-3-4-8-12(11)16;/h3-4,6,8,10,13H,5,7,9,15H2,1-2H3;1H
• InChIKey: RLJWJVLOOIQUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutan-1-one hydrochloride
• Synonyms: 2-Amino-1-[3,4-dihydro-1(2H)-quinolinyl]-3-methyl-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562088
• PubChem SID: 162053602
• PubChem CID: 53409008

CALCULATED PROPERTIES

• Acid pKa: 17.973114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5375896
• LogD (pH = 7.4): 1.102483
• Log P: 2.091609
• Molar Refractivity: 68.7967 cm^3
• Polarizability: 27.059471 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false