1-{[(3,4-dimethoxyphenyl)methyl]amino}propan-2-ol

• ChemBase ID: 121401
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(ccc(c1)CNCC(O)C)OC)OC
• Canonical SMILES: COc1cc(CNCC(O)C)ccc1OC
• InChI: InChI=1S/C12H19NO3/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3/h4-6,9,13-14H,7-8H2,1-3H3
• InChIKey: QWSXDJLRBJHSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3,4-dimethoxyphenyl)methyl]amino}propan-2-ol
• IUPAC Traditional name: 1-{[(3,4-dimethoxyphenyl)methyl]amino}propan-2-ol
• Synonyms: 1-((3,4-dimethoxybenzyl)amino)propan-2-ol

Database IDs

• PubChem SID: 162215754
• PubChem CID: 2772038

CALCULATED PROPERTIES

• Acid pKa: 15.296033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1413717
• LogD (pH = 7.4): -0.7532258
• Log P: 0.9427251
• Molar Refractivity: 62.9435 cm^3
• Polarizability: 24.872057 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true