3-{[(2,5-dimethoxyphenyl)methyl]amino}propan-1-ol

• ChemBase ID: 11685
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(ccc(c1)OC)OC)CNCCCO
• Canonical SMILES: COc1ccc(cc1CNCCCO)OC
• InChI: InChI=1S/C12H19NO3/c1-15-11-4-5-12(16-2)10(8-11)9-13-6-3-7-14/h4-5,8,13-14H,3,6-7,9H2,1-2H3
• InChIKey: KBQVIZVEXGGGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,5-dimethoxyphenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2,5-dimethoxyphenyl)methyl]amino}propan-1-ol
• Synonyms: 3-(2,5-Dimethoxy-benzylamino)-propan-1-ol; 3-((2,5-dimethoxybenzyl)amino)propan-1-ol

Database IDs

• CAS Number: 40171-91-3
• MDL Number: MFCD03446755
• PubChem SID: 160974992
• PubChem CID: 2046114

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3262386
• LogD (pH = 7.4): -0.7170057
• Log P: 0.5861098
• Molar Refractivity: 63.3901 cm^3
• Polarizability: 24.869852 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