1-(benzylamino)-3-chloropropan-2-ol hydrochloride

• ChemBase ID: 80359
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: N(CC(O)CCl)Cc1ccccc1.Cl
• Canonical SMILES: ClCC(CNCc1ccccc1)O.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c11-6-10(13)8-12-7-9-4-2-1-3-5-9;/h1-5,10,12-13H,6-8H2;1H
• InChIKey: RTNZUPHLOGUKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylamino)-3-chloropropan-2-ol hydrochloride
• IUPAC Traditional name: 1-(benzylamino)-3-chloropropan-2-ol hydrochloride
• Synonyms: 1-(benzylamino)-3-chloropropan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD01313733
• PubChem SID: 162067479
• PubChem CID: 2776042

CALCULATED PROPERTIES

• Acid pKa: 14.016061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4120013
• LogD (pH = 7.4): 0.13747367
• Log P: 1.5657495
• Molar Refractivity: 54.6118 cm^3
• Polarizability: 21.65141 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true