[(3,4-dimethoxyphenyl)methyl](3-methylbutyl)amine hydrochloride

• ChemBase ID: 120048
• Molecular Formular: C14H24ClNO2
• Molecular Mass: 273.79886
• Monoisotopic Mass: 273.14955669
• SMILES: c1(c(ccc(c1)CNCCC(C)C)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCCC(C)C)ccc1OC.Cl
• InChI: InChI=1S/C14H23NO2.ClH/c1-11(2)7-8-15-10-12-5-6-13(16-3)14(9-12)17-4;/h5-6,9,11,15H,7-8,10H2,1-4H3;1H
• InChIKey: VENBKPHZZKDNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](3-methylbutyl)amine hydrochloride
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](3-methylbutyl)amine hydrochloride
• Synonyms: N-(3,4-dimethoxybenzyl)-3-methylbutan-1-amine hydrochloride

Database IDs

• PubChem SID: 162214401
• PubChem CID: 17206453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37131417
• LogD (pH = 7.4): 0.5553225
• Log P: 2.8271701
• Molar Refractivity: 70.6546 cm^3
• Polarizability: 27.945164 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds