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

• ChemBase ID: 245454
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: N1(C(=O)C(CC(C)C)N)c2c(CCC1)cccc2.Cl
• Canonical SMILES: CC(CC(C(=O)N1CCCc2c1cccc2)N)C.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-11(2)10-13(16)15(18)17-9-5-7-12-6-3-4-8-14(12)17;/h3-4,6,8,11,13H,5,7,9-10,16H2,1-2H3;1H
• InChIKey: YGKPTKPAKJZARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methylpentan-1-one hydrochloride
• Synonyms: 2-amino-4-methyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)pentan-1-one hydrochloride

Database IDs

• MDL Number: MFCD23144067
• PubChem SID: 164301364
• PubChem CID: 71757714

CALCULATED PROPERTIES

• Acid pKa: 18.17272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11966574
• LogD (pH = 7.4): 1.541302
• Log P: 2.458224
• Molar Refractivity: 73.4747 cm^3
• Polarizability: 28.90432 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.885

Product Information

• Purity: 95%