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

• ChemBase ID: 11684
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(CNCCCO)cccc1OC)OC
• Canonical SMILES: COc1c(CNCCCO)cccc1OC
• InChI: InChI=1S/C12H19NO3/c1-15-11-6-3-5-10(12(11)16-2)9-13-7-4-8-14/h3,5-6,13-14H,4,7-9H2,1-2H3
• InChIKey: UORGOETVDFBNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,3-dimethoxyphenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2,3-dimethoxyphenyl)methyl]amino}propan-1-ol
• Synonyms: 3-(2,3-Dimethoxy-benzylamino)-propan-1-ol; 3-((2,3-dimethoxybenzyl)amino)propan-1-ol

Database IDs

• CAS Number: 137788-51-3
• MDL Number: MFCD00483085
• PubChem SID: 160974991
• PubChem CID: 2772119

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3395915
• LogD (pH = 7.4): -0.7409687
• Log P: 0.5861098
• Molar Refractivity: 63.3901 cm^3
• Polarizability: 24.872292 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false