4,7-dimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 796641
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: c1(cc2c(cc1)C(CNC2)C)C
• Canonical SMILES: Cc1ccc2c(c1)CNCC2C
• InChI: InChI=1S/C11H15N/c1-8-3-4-11-9(2)6-12-7-10(11)5-8/h3-5,9,12H,6-7H2,1-2H3
• InChIKey: FLTARDXHEOXMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4,7-dimethyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 4,7-DiMethyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 1267865-80-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.724153
• LogD (pH = 7.4): 0.3650148
• Log P: 2.4498773
• Molar Refractivity: 52.1284 cm^3
• Polarizability: 20.224684 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%