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

• ChemBase ID: 815417
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: c1cc2c(cc1)CCNC2(C)C
• Canonical SMILES: CC1(C)NCCc2c1cccc2
• InChI: InChI=1S/C11H15N/c1-11(2)10-6-4-3-5-9(10)7-8-12-11/h3-6,12H,7-8H2,1-2H3
• InChIKey: PJFODMSKYKYLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41565-85-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9082948
• LogD (pH = 7.4): 0.16495278
• Log P: 2.2686348
• Molar Refractivity: 51.6726 cm^3
• Polarizability: 20.306686 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%