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

• ChemBase ID: 286093
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(cc(cc(c1)OC)OC)CC(CN)CO
• Canonical SMILES: NCC(Cc1cc(OC)cc(c1)OC)CO
• InChI: InChI=1S/C12H19NO3/c1-15-11-4-9(3-10(7-13)8-14)5-12(6-11)16-2/h4-6,10,14H,3,7-8,13H2,1-2H3
• InChIKey: LZVNICOTZCXKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3,5-dimethoxyphenyl)methyl]propan-1-ol
• IUPAC Traditional name: 3-amino-2-[(3,5-dimethoxyphenyl)methyl]propan-1-ol
• Synonyms: 3-amino-2-[(3,5-dimethoxyphenyl)methyl]propan-1-ol

Database IDs

• MDL Number: MFCD11147528
• PubChem SID: 180671624
• PubChem CID: 43196827

CALCULATED PROPERTIES

• Acid pKa: 15.421209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.517295
• LogD (pH = 7.4): -1.7353728
• Log P: 0.48675254
• Molar Refractivity: 63.1153 cm^3
• Polarizability: 24.797617 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%