1-(3-methylphenyl)-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea

• ChemBase ID: 272774
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(Nc1c2NCCCc2ccc1)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1NCCC2)Nc1cccc(c1)C
• InChI: InChI=1S/C17H19N3O/c1-12-5-2-8-14(11-12)19-17(21)20-15-9-3-6-13-7-4-10-18-16(13)15/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H2,19,20,21)
• InChIKey: UVKFWCIBBRSIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea
• IUPAC Traditional name: 1-(3-methylphenyl)-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea
• Synonyms: 1-(3-methylphenyl)-3-(1,2,3,4-tetrahydroquinolin-8-yl)urea

Database IDs

• MDL Number: MFCD09804030
• PubChem SID: 164328684
• PubChem CID: 20115936

CALCULATED PROPERTIES

• Acid pKa: 11.479894
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.5690536
• LogD (pH = 7.4): 3.589016
• Log P: 3.5893118
• Molar Refractivity: 89.1984 cm^3
• Polarizability: 31.708004 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.552

Product Information

• Purity: 95%