2-[3-(1,2-diaminoethyl)phenoxy]ethan-1-ol dihydrochloride

• ChemBase ID: 246926
• Molecular Formular: C10H18Cl2N2O2
• Molecular Mass: 269.16812
• Monoisotopic Mass: 268.07453319
• SMILES: c1(cc(OCCO)ccc1)C(N)CN.Cl.Cl
• Canonical SMILES: OCCOc1cccc(c1)C(CN)N.Cl.Cl
• InChI: InChI=1S/C10H16N2O2.2ClH/c11-7-10(12)8-2-1-3-9(6-8)14-5-4-13;;/h1-3,6,10,13H,4-5,7,11-12H2;2*1H
• InChIKey: MCNOWSWDPYIHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,2-diaminoethyl)phenoxy]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[3-(1,2-diaminoethyl)phenoxy]ethanol dihydrochloride
• Synonyms: 2-[3-(1,2-diaminoethyl)phenoxy]ethan-1-ol dihydrochloride

Database IDs

• PubChem SID: 164302836
• PubChem CID: 71758113

CALCULATED PROPERTIES

• Acid pKa: 15.102174
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.4663987
• LogD (pH = 7.4): -2.324491
• Log P: -0.48597577
• Molar Refractivity: 54.9069 cm^3
• Polarizability: 22.036573 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.687

Product Information

• Purity: 95%