6-tert-butyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 245156
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: c1(cc2c(NCCC2)cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCN2)(C)C
• InChI: InChI=1S/C13H19N/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12/h6-7,9,14H,4-5,8H2,1-3H3
• InChIKey: CVUAEQKDQXZBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-tert-butyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-tert-butyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD11126888
• PubChem SID: 164301066
• PubChem CID: 3018592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.291544
• LogD (pH = 7.4): 3.4726584
• Log P: 3.4755373
• Molar Refractivity: 62.8283 cm^3
• Polarizability: 23.515326 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.011

Product Information

• Purity: 95%