2-(decahydroisoquinoline-2-carbonyl)aniline

• ChemBase ID: 279670
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: C(=O)(N1CC2C(CC1)CCCC2)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1C(=O)N1CCC2C(C1)CCCC2
• InChI: InChI=1S/C16H22N2O/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h3-4,7-8,12-13H,1-2,5-6,9-11,17H2
• InChIKey: NWJAOFRUQNSJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(decahydroisoquinoline-2-carbonyl)aniline
• IUPAC Traditional name: 2-(octahydro-1H-isoquinoline-2-carbonyl)aniline
• Synonyms: 2-(octahydroisoquinolin-2(1H)-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD08444745
• PubChem SID: 164335580
• PubChem CID: 16228183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0190563
• LogD (pH = 7.4): 3.020069
• Log P: 3.0200818
• Molar Refractivity: 78.1922 cm^3
• Polarizability: 29.4178 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.515

Product Information

• Purity: 95%