3-{[(3-chlorophenyl)methyl]amino}propan-1-ol hydrochloride

• ChemBase ID: 241014
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1c(Cl)cccc1CNCCCO.Cl
• Canonical SMILES: OCCCNCc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c11-10-4-1-3-9(7-10)8-12-5-2-6-13;/h1,3-4,7,12-13H,2,5-6,8H2;1H
• InChIKey: RHLLWHLCOXVOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421802
• PubChem SID: 164296924
• PubChem CID: 71756686

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6184956
• LogD (pH = 7.4): -0.33062395
• Log P: 1.5054971
• Molar Refractivity: 55.2685 cm^3
• Polarizability: 21.696356 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%