3-butyl-1-(1,2,3,4-tetrahydroquinolin-5-yl)urea

• ChemBase ID: 272986
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(Nc1c2c(NCCC2)ccc1)NCCCC
• Canonical SMILES: CCCCNC(=O)Nc1cccc2c1CCCN2
• InChI: InChI=1S/C14H21N3O/c1-2-3-9-16-14(18)17-13-8-4-7-12-11(13)6-5-10-15-12/h4,7-8,15H,2-3,5-6,9-10H2,1H3,(H2,16,17,18)
• InChIKey: MYFUMNJIXBEHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-(1,2,3,4-tetrahydroquinolin-5-yl)urea
• IUPAC Traditional name: 3-butyl-1-(1,2,3,4-tetrahydroquinolin-5-yl)urea
• Synonyms: 3-butyl-1-(1,2,3,4-tetrahydroquinolin-5-yl)urea

Database IDs

• MDL Number: MFCD11172060
• PubChem SID: 164328896
• PubChem CID: 28786614

CALCULATED PROPERTIES

• Acid pKa: 13.584614
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3286602
• LogD (pH = 7.4): 2.3815033
• Log P: 2.382221
• Molar Refractivity: 76.4724 cm^3
• Polarizability: 27.723726 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%