2-amino-1-(3,5-dichlorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 76264
• Molecular Formular: C8H10Cl3NO
• Molecular Mass: 242.5301
• Monoisotopic Mass: 240.98279699
• SMILES: Clc1cc(cc(c1)C(O)CN)Cl.Cl
• Canonical SMILES: NCC(c1cc(Cl)cc(c1)Cl)O.Cl
• InChI: InChI=1S/C8H9Cl2NO.ClH/c9-6-1-5(8(12)4-11)2-7(10)3-6;/h1-3,8,12H,4,11H2;1H
• InChIKey: IIHMBOKXLHLKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,5-dichlorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,5-dichlorophenyl)ethanol hydrochloride
• Synonyms: 2-hydroxy-2-(3,5-dichlorophenyl)ethylamine hydrochloride

Database IDs

• MDL Number: MFCD03840175
• PubChem SID: 162041171
• PubChem CID: 17749878

CALCULATED PROPERTIES

• Acid pKa: 13.954906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2484335
• LogD (pH = 7.4): 0.004542565
• Log P: 1.6767687
• Molar Refractivity: 50.1035 cm^3
• Polarizability: 19.92472 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true