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

• ChemBase ID: 255402
• Molecular Formular: C14H23ClN2
• Molecular Mass: 254.79882
• Monoisotopic Mass: 254.15497643
• SMILES: N1(Cc2c(CC1)cccc2)C(C(C)C)CN.Cl
• Canonical SMILES: NCC(N1CCc2c(C1)cccc2)C(C)C.Cl
• InChI: InChI=1S/C14H22N2.ClH/c1-11(2)14(9-15)16-8-7-12-5-3-4-6-13(12)10-16;/h3-6,11,14H,7-10,15H2,1-2H3;1H
• InChIKey: RSUFKLGLKVDVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-amine hydrochloride
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methylbutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD09971561
• PubChem SID: 164311312
• PubChem CID: 42941137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3890065
• LogD (pH = 7.4): 0.44064298
• Log P: 2.4616175
• Molar Refractivity: 69.2745 cm^3
• Polarizability: 27.36424 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.78

Product Information

• Purity: 95%