3-[(2-chloroethyl)amino]propan-1-ol hydrochloride

• ChemBase ID: 164283
• Molecular Formular: C5H13Cl2NO
• Molecular Mass: 174.06882
• Monoisotopic Mass: 173.0374194
• SMILES: C(CNCCCO)Cl.Cl
• Canonical SMILES: OCCCNCCCl.Cl
• InChI: InChI=1S/C5H12ClNO.ClH/c6-2-4-7-3-1-5-8;/h7-8H,1-5H2;1H
• InChIKey: UBRSKPGONDTDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloroethyl)amino]propan-1-ol hydrochloride
• IUPAC Traditional name: 3-[(2-chloroethyl)amino]propan-1-ol hydrochloride
• Synonyms: N-(2-Chloroethyl)-3-hydroxypropylamine Hydrochloride; 3-[(2-Chloroethyl)amino]-1-propanol Hydrochloride

Database IDs

• CAS Number: 40722-80-3
• PubChem SID: 162258418
• PubChem CID: 21259525

CALCULATED PROPERTIES

• Acid pKa: 15.933837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1870694
• LogD (pH = 7.4): -1.7013198
• Log P: -0.1585309
• Molar Refractivity: 35.1944 cm^3
• Polarizability: 13.931051 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran
• Apperance: Off-white Solid