2-methyl-N-(4-methylpentyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 284644
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: C1(c2c(NC(C1)C)cccc2)C(=O)NCCCC(C)C
• Canonical SMILES: CC(CCCNC(=O)C1CC(C)Nc2c1cccc2)C
• InChI: InChI=1S/C17H26N2O/c1-12(2)7-6-10-18-17(20)15-11-13(3)19-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,15,19H,6-7,10-11H2,1-3H3,(H,18,20)
• InChIKey: XHDJVOMQLIUQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(4-methylpentyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(4-methylpentyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• Synonyms: 2-methyl-N-(4-methylpentyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD20502236
• PubChem SID: 180670175
• PubChem CID: 54596088

CALCULATED PROPERTIES

• Acid pKa: 16.158987
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0304434
• LogD (pH = 7.4): 3.0418732
• Log P: 3.0420208
• Molar Refractivity: 84.5632 cm^3
• Polarizability: 32.211872 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.168

Product Information

• Purity: 95%