3-{[(2-methoxyphenyl)methyl]amino}propan-1-ol hydrochloride

• ChemBase ID: 250451
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(OC)cccc1)CNCCCO.Cl
• Canonical SMILES: OCCCNCc1ccccc1OC.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-14-11-6-3-2-5-10(11)9-12-7-4-8-13;/h2-3,5-6,12-13H,4,7-9H2,1H3;1H
• InChIKey: CGTBJJHDQFTKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyphenyl)methyl]amino}propan-1-ol hydrochloride
• IUPAC Traditional name: 3-{[(2-methoxyphenyl)methyl]amino}propan-1-ol hydrochloride
• Synonyms: 3-[(2-methoxybenzyl)amino]propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD07837251
• PubChem SID: 164306361
• PubChem CID: 16257389

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2423668
• LogD (pH = 7.4): -0.7021867
• Log P: 0.7437811
• Molar Refractivity: 56.9269 cm^3
• Polarizability: 22.354351 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 112°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%
• Salt Data: HCl