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

• ChemBase ID: 121399
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: c1(c(ccc(c1)CNC(CO)CC)OC)OC
• Canonical SMILES: CCC(NCc1ccc(c(c1)OC)OC)CO
• InChI: InChI=1S/C13H21NO3/c1-4-11(9-15)14-8-10-5-6-12(16-2)13(7-10)17-3/h5-7,11,14-15H,4,8-9H2,1-3H3
• InChIKey: LRUXWUGFLRLGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215752
• PubChem CID: 60568

CALCULATED PROPERTIES

• Acid pKa: 15.120462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6441607
• LogD (pH = 7.4): -0.31561065
• Log P: 1.4652475
• Molar Refractivity: 67.4675 cm^3
• Polarizability: 26.712791 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true