1-(3-aminophenyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 272644
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)Nc1cc(N)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)Nc1cccc(c1)N
• InChI: InChI=1S/C17H19N3O/c18-13-7-4-8-14(11-13)19-17(21)20-16-10-3-6-12-5-1-2-9-15(12)16/h3-4,6-8,10-11H,1-2,5,9,18H2,(H2,19,20,21)
• InChIKey: CSRHLEDIFGWHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 1-(3-aminophenyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• Synonyms: 1-(3-aminophenyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

Database IDs

• MDL Number: MFCD13374525
• PubChem SID: 164328554
• PubChem CID: 29559587

CALCULATED PROPERTIES

• Acid pKa: 11.525358
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.732669
• LogD (pH = 7.4): 3.741834
• Log P: 3.7419834
• Molar Refractivity: 88.2354 cm^3
• Polarizability: 31.707724 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.355

Product Information

• Purity: 95%