1-(3-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea

• ChemBase ID: 272898
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(Nc1c2c(CNCC2)ccc1)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1CCNC2)Nc1cccc(c1)C
• InChI: InChI=1S/C17H19N3O/c1-12-4-2-6-14(10-12)19-17(21)20-16-7-3-5-13-11-18-9-8-15(13)16/h2-7,10,18H,8-9,11H2,1H3,(H2,19,20,21)
• InChIKey: WXFORYBYXLAHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806052
• PubChem SID: 164328808
• PubChem CID: 43808500

CALCULATED PROPERTIES

• Acid pKa: 11.523032
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.21311417
• LogD (pH = 7.4): 1.7147491
• Log P: 3.2303138
• Molar Refractivity: 87.6516 cm^3
• Polarizability: 32.095264 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%