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

• ChemBase ID: 246816
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C1(c2c(CCN1)cccc2)(C)C.Cl
• Canonical SMILES: CC1(C)NCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H15N.ClH/c1-11(2)10-6-4-3-5-9(10)7-8-12-11;/h3-6,12H,7-8H2,1-2H3;1H
• InChIKey: AUMAJLSUMHXAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302726
• PubChem CID: 67224173

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

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%