6-(propan-2-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 256808
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1c(ccc2c1CCCN2)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCN2)C
• InChI: InChI=1S/C12H17N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h5-6,8-9,13H,3-4,7H2,1-2H3
• InChIKey: JEABVAYJIJIXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-isopropyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-isopropyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09741192
• PubChem SID: 164312718
• PubChem CID: 16794362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9746578
• LogD (pH = 7.4): 3.1722825
• Log P: 3.1754904
• Molar Refractivity: 58.3532 cm^3
• Polarizability: 21.669346 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.612

Product Information

• Purity: 95%