N-(2-aminophenyl)-decahydroquinoline-2-carboxamide

• ChemBase ID: 268668
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1C(C(=O)Nc2c(N)cccc2)CCC2C1CCCC2
• Canonical SMILES: O=C(C1CCC2C(N1)CCCC2)Nc1ccccc1N
• InChI: InChI=1S/C16H23N3O/c17-12-6-2-4-8-14(12)19-16(20)15-10-9-11-5-1-3-7-13(11)18-15/h2,4,6,8,11,13,15,18H,1,3,5,7,9-10,17H2,(H,19,20)
• InChIKey: WSTXBEUFNZYMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-decahydroquinoline-2-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)-decahydroquinoline-2-carboxamide
• Synonyms: N-(2-aminophenyl)-decahydroquinoline-2-carboxamide

Database IDs

• MDL Number: MFCD16622180
• PubChem SID: 164324578
• PubChem CID: 47003389

CALCULATED PROPERTIES

• Acid pKa: 13.21034
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7909018
• LogD (pH = 7.4): 0.7016711
• Log P: 2.2377162
• Molar Refractivity: 81.8562 cm^3
• Polarizability: 31.15185 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%