1-chloro-3-(dimethylamino)propan-2-ol hydrochloride

• ChemBase ID: 75724
• Molecular Formular: C5H13Cl2NO
• Molecular Mass: 174.06882
• Monoisotopic Mass: 173.0374194
• SMILES: ClCC(CN(C)C)O.Cl
• Canonical SMILES: ClCC(CN(C)C)O.Cl
• InChI: InChI=1S/C5H12ClNO.ClH/c1-7(2)4-5(8)3-6;/h5,8H,3-4H2,1-2H3;1H
• InChIKey: WHDHZGMNEDEKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(dimethylamino)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-chloro-3-(dimethylamino)propan-2-ol hydrochloride
• Synonyms: 1-Chloro-3-dimethylaminopropan-2-ol hydrochloride; N-(3-Chloro-2-hydroxypropyl)dimethylamine hydrochloride

Database IDs

• MDL Number: MFCD09800574
• PubChem SID: 162040642
• PubChem CID: 44118610

CALCULATED PROPERTIES

• Acid pKa: 14.008796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4312096
• LogD (pH = 7.4): -0.6571912
• Log P: 0.22432436
• Molar Refractivity: 35.2939 cm^3
• Polarizability: 13.931452 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true