2,4-dichloro-3-({methyl[2-(methylamino)ethyl]amino}methyl)phenol

• ChemBase ID: 865177
• Molecular Formular: C11H16Cl2N2O
• Molecular Mass: 263.16354
• Monoisotopic Mass: 262.0639685
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN(CCNC)C
• Canonical SMILES: CNCCN(Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C11H16Cl2N2O/c1-14-5-6-15(2)7-8-9(12)3-4-10(16)11(8)13/h3-4,14,16H,5-7H2,1-2H3
• InChIKey: UZFTUTHYJVFAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-({methyl[2-(methylamino)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-3-({methyl[2-(methylamino)ethyl]amino}methyl)phenol
• Synonyms: 2,4-dichloro-3-({methyl[2-(methylamino)ethyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.373435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3254069
• LogD (pH = 7.4): 1.0963365
• Log P: 1.3297231
• Molar Refractivity: 68.9156 cm^3
• Polarizability: 26.961012 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -1.53
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5