2,6-dichloro-N1-[(2E)-imidazolidin-2-ylidene]benzene-1,4-diamine

• ChemBase ID: 798347
• Molecular Formular: C9H10Cl2N4
• Molecular Mass: 245.1085
• Monoisotopic Mass: 244.0282517
• SMILES: N1C(=Nc2c(cc(cc2Cl)N)Cl)NCC1
• Canonical SMILES: Clc1cc(N)cc(c1N=C1NCCN1)Cl
• InChI: InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
• InChIKey: IEJXVRYNEISIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N1-[(2E)-imidazolidin-2-ylidene]benzene-1,4-diamine
• IUPAC Traditional name: 2,6-dichloro-N1-[(2E)-imidazolidin-2-ylidene]benzene-1,4-diamine
• Synonyms: 2-((4-amino-2,6-dichlorophenyl)imino)imidazolidine

Database IDs

• CAS Number: 66711-21-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20720024
• LogD (pH = 7.4): -0.15802544
• Log P: 1.2084486
• Molar Refractivity: 64.0226 cm^3
• Polarizability: 23.102173 Å^3
• Polar Surface Area: 62.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%