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

• ChemBase ID: 48837
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: N1(C(=O)C(N)C(C)C)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)cccc2)N)C.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-10(2)13(15)14(17)16-8-7-11-5-3-4-6-12(11)9-16;/h3-6,10,13H,7-9,15H2,1-2H3;1H
• InChIKey: VZIJJLCMQNUCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562086
• PubChem SID: 162053600
• PubChem CID: 53409011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0055794
• LogD (pH = 7.4): 0.5792114
• Log P: 1.7135551
• Molar Refractivity: 69.0307 cm^3
• Polarizability: 27.069118 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