N-(2-aminophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide

• ChemBase ID: 281456
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: N1C(C(=O)Nc2c(N)cccc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccccc1N
• InChI: InChI=1S/C16H17N3O/c17-12-6-2-4-8-14(12)19-16(20)15-10-9-11-5-1-3-7-13(11)18-15/h1-8,15,18H,9-10,17H2,(H,19,20)
• InChIKey: KYMCWIMFDAJTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913248
• PubChem SID: 180666987
• PubChem CID: 45792601

CALCULATED PROPERTIES

• Acid pKa: 13.190427
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2223334
• LogD (pH = 7.4): 2.225752
• Log P: 2.2257967
• Molar Refractivity: 82.97 cm^3
• Polarizability: 30.038803 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%