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

• ChemBase ID: 258947
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N1(Cc2c(CC1)cccc2)CC(C(C)(C)C)N
• Canonical SMILES: NC(C(C)(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H24N2/c1-15(2,3)14(16)11-17-9-8-12-6-4-5-7-13(12)10-17/h4-7,14H,8-11,16H2,1-3H3
• InChIKey: CVAAGXPJOVJPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-amine
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-amine
• Synonyms: 3,3-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-amine

Database IDs

• MDL Number: MFCD09736039
• PubChem SID: 164314857
• PubChem CID: 16789278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.161039
• LogD (pH = 7.4): 0.7831949
• Log P: 2.8396184
• Molar Refractivity: 73.6726 cm^3
• Polarizability: 29.21122 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.179

Product Information

• Purity: 95%