2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetonitrile

• ChemBase ID: 186053
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c12c(cc(c(c2)OC)OC)CCN([C@H]1C)CC#N
• Canonical SMILES: C[C@@H]1N(CC#N)CCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C14H18N2O2/c1-10-12-9-14(18-3)13(17-2)8-11(12)4-6-16(10)7-5-15/h8-10H,4,6-7H2,1-3H3/t10-/m0/s1
• InChIKey: ONTMVYMTDJPKMR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile

Database IDs

• PubChem SID: 164241963
• PubChem CID: 6351096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5659014
• LogD (pH = 7.4): 1.5913613
• Log P: 1.5916958
• Molar Refractivity: 70.3194 cm^3
• Polarizability: 26.969675 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds