2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-5-methylhexanamide hydrochloride

• ChemBase ID: 181978
• Molecular Formular: C18H27ClN2O
• Molecular Mass: 322.87278
• Monoisotopic Mass: 322.18119117
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)C(C(=O)N)CCC(C)C.Cl
• Canonical SMILES: CC(CCC(C1=NC(C)(C)Cc2c1cccc2)C(=O)N)C.Cl
• InChI: InChI=1S/C18H26N2O.ClH/c1-12(2)9-10-15(17(19)21)16-14-8-6-5-7-13(14)11-18(3,4)20-16;/h5-8,12,15H,9-11H2,1-4H3,(H2,19,21);1H
• InChIKey: FEIYVYUYKUPGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-5-methylhexanamide hydrochloride
• IUPAC Traditional name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-5-methylhexanamide hydrochloride

Database IDs

• PubChem SID: 164237888
• PubChem CID: 2853486

CALCULATED PROPERTIES

• Acid pKa: 14.892591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1276603
• LogD (pH = 7.4): 3.7359748
• Log P: 3.7532682
• Molar Refractivity: 86.8736 cm^3
• Polarizability: 33.554367 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds