3-{[1-(2,3-dimethoxyphenyl)but-3-en-1-yl]amino}propan-1-ol hydrochloride

• ChemBase ID: 121522
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: c1(c(c(OC)ccc1)OC)C(NCCCO)CC=C.Cl
• Canonical SMILES: COc1c(C(NCCCO)CC=C)cccc1OC.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-4-7-13(16-10-6-11-17)12-8-5-9-14(18-2)15(12)19-3;/h4-5,8-9,13,16-17H,1,6-7,10-11H2,2-3H3;1H
• InChIKey: SGUPSIYNGBDLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dimethoxyphenyl)but-3-en-1-yl]amino}propan-1-ol hydrochloride
• IUPAC Traditional name: 3-{[1-(2,3-dimethoxyphenyl)but-3-en-1-yl]amino}propan-1-ol hydrochloride
• Synonyms: 3-((1-(2,3-dimethoxyphenyl)but-3-en-1-yl)amino)propan-1-ol hydrochloride

Database IDs

• PubChem SID: 162215875
• PubChem CID: 6603211

CALCULATED PROPERTIES

• Acid pKa: 15.933808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3452853
• LogD (pH = 7.4): 0.1645459
• Log P: 1.6657879
• Molar Refractivity: 76.978 cm^3
• Polarizability: 30.155674 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl