3-{[(3,4-dichlorophenyl)methyl]amino}propan-1-ol hydrochloride

• ChemBase ID: 262330
• Molecular Formular: C10H14Cl3NO
• Molecular Mass: 270.58326
• Monoisotopic Mass: 269.01409711
• SMILES: c1(c(ccc(c1)CNCCCO)Cl)Cl.Cl
• Canonical SMILES: OCCCNCc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C10H13Cl2NO.ClH/c11-9-3-2-8(6-10(9)12)7-13-4-1-5-14;/h2-3,6,13-14H,1,4-5,7H2;1H
• InChIKey: ONGJUKRMRIKCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dichlorophenyl)methyl]amino}propan-1-ol hydrochloride
• IUPAC Traditional name: 3-{[(3,4-dichlorophenyl)methyl]amino}propan-1-ol hydrochloride
• Synonyms: 3-{[(3,4-dichlorophenyl)methyl]amino}propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD12913133
• PubChem SID: 164318240
• PubChem CID: 24190013

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.98497736
• LogD (pH = 7.4): 0.38009807
• Log P: 2.1095417
• Molar Refractivity: 60.0733 cm^3
• Polarizability: 23.617271 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%