4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine

• ChemBase ID: 174181
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: c1(ccc(c(c1)N)NCCCc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)N)NCCCc1ccccc1
• InChI: InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3
• InChIKey: YMFNPBSZFWXMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine; 4-methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-methyl-1-N-(3-phenylpropyl)benzene-1,2-diamine; 4-methyl-N1-(3-phenylpropyl)benzene-1,2-diamine
• Synonyms: JSH-23; 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine; JSH-23

Database IDs

• CAS Number: 749886-87-1
• PubChem SID: 164230091
• PubChem CID: 16760588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1648903
• LogD (pH = 7.4): 3.5792565
• Log P: 3.5882223
• Molar Refractivity: 79.962 cm^3
• Polarizability: 29.474558 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: NF-κB

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - M325904

A cell-permeable, selective blocker of nuclear translocation of NF-KB p65. NF-KB activation inhibitor II, JSH-23.

REFERENCES

• Shin, H.M., et al.: FEBS Lett., 571, 50 (2004)