3,3-dimethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 243896
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1c2c(CC(C1)(C)C)cccc2
• Canonical SMILES: CC1(C)CNc2c(C1)cccc2
• InChI: InChI=1S/C11H15N/c1-11(2)7-9-5-3-4-6-10(9)12-8-11/h3-6,12H,7-8H2,1-2H3
• InChIKey: GIMAFCCXNRALND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 3,3-dimethyl-2,4-dihydro-1H-quinoline
• Synonyms: 3,3-dimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD20661417
• PubChem SID: 164299806
• PubChem CID: 13836668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.569863
• LogD (pH = 7.4): 2.6719835
• Log P: 2.6734548
• Molar Refractivity: 53.0321 cm^3
• Polarizability: 19.90564 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%