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

• ChemBase ID: 273146
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(Nc1c2NCCCc2ccc1)NCCCC
• Canonical SMILES: CCCCNC(=O)Nc1cccc2c1NCCC2
• InChI: InChI=1S/C14H21N3O/c1-2-3-9-16-14(18)17-12-8-4-6-11-7-5-10-15-13(11)12/h4,6,8,15H,2-3,5,7,9-10H2,1H3,(H2,16,17,18)
• InChIKey: GKVWUBRPGGYGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172086
• PubChem SID: 164329056
• PubChem CID: 28786805

CALCULATED PROPERTIES

• Acid pKa: 13.431556
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.360935
• LogD (pH = 7.4): 2.381946
• Log P: 2.382221
• Molar Refractivity: 76.4724 cm^3
• Polarizability: 27.723783 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%