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

• ChemBase ID: 306791
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(OC)cccc1)CNCCCO
• Canonical SMILES: OCCCNCc1ccccc1OC
• InChI: InChI=1S/C11H17NO2/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
• InChIKey: WTAVVEWYSBIMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109926-16-1
• MDL Number: MFCD04541549

CALCULATED PROPERTIES

• 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