4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 243812
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: c12C(CNCc1cccc2)(C)C
• Canonical SMILES: CC1(C)CNCc2c1cccc2
• InChI: InChI=1S/C11H15N/c1-11(2)8-12-7-9-5-3-4-6-10(9)11/h3-6,12H,7-8H2,1-2H3
• InChIKey: QOWZBQAJZICMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4,4-dimethyl-2,3-dihydro-1H-isoquinoline
• Synonyms: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD08234528
• PubChem SID: 164299722
• PubChem CID: 192172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8363732
• LogD (pH = 7.4): 0.359486
• Log P: 2.314457
• Molar Refractivity: 51.4853 cm^3
• Polarizability: 20.305809 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%