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

• ChemBase ID: 11682
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(CNCC(O)C)cccc1OC)OC
• Canonical SMILES: COc1c(CNCC(O)C)cccc1OC
• InChI: InChI=1S/C12H19NO3/c1-9(14)7-13-8-10-5-4-6-11(15-2)12(10)16-3/h4-6,9,13-14H,7-8H2,1-3H3
• InChIKey: KQOPFKSHQYCYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03701717
• PubChem SID: 160974989
• PubChem CID: 2772098

CALCULATED PROPERTIES

• Acid pKa: 15.296025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9301734
• LogD (pH = 7.4): -0.29343966
• Log P: 0.9427251
• Molar Refractivity: 62.9435 cm^3
• Polarizability: 24.872292 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false