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

• ChemBase ID: 11683
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(ccc(c1)CNCCCO)OC)OC
• Canonical SMILES: OCCCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H19NO3/c1-15-11-5-4-10(8-12(11)16-2)9-13-6-3-7-14/h4-5,8,13-14H,3,6-7,9H2,1-2H3
• InChIKey: HIKXKHNWFNPXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40171-93-5
• MDL Number: MFCD03446754
• PubChem SID: 160974990
• PubChem CID: 2048402

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5236578
• LogD (pH = 7.4): -1.1960477
• Log P: 0.5861098
• Molar Refractivity: 63.3901 cm^3
• Polarizability: 24.872057 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