1-[3-(aminomethyl)phenyl]-3-(2-propoxypropyl)urea

• ChemBase ID: 551205
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C(=O)(Nc1cc(CN)ccc1)NCC(OCCC)C
• Canonical SMILES: CCCOC(CNC(=O)Nc1cccc(c1)CN)C
• InChI: InChI=1S/C14H23N3O2/c1-3-7-19-11(2)10-16-14(18)17-13-6-4-5-12(8-13)9-15/h4-6,8,11H,3,7,9-10,15H2,1-2H3,(H2,16,17,18)
• InChIKey: FYBYKRISOVQRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)phenyl]-3-(2-propoxypropyl)urea
• IUPAC Traditional name: 1-[3-(aminomethyl)phenyl]-3-(2-propoxypropyl)urea
• Synonyms: N-[3-(aminomethyl)phenyl]-N'-(2-propoxypropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486377
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.455547
• LogD (pH = 7.4): -0.22320835
• Log P: 1.475785
• Molar Refractivity: 77.7027 cm^3
• Polarizability: 29.605066 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.4
• LOG S: -2.33
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7