[(3,4-dimethoxyphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride

• ChemBase ID: 234322
• Molecular Formular: C14H18ClNO2S
• Molecular Mass: 299.81622
• Monoisotopic Mass: 299.0746775
• SMILES: s1c(ccc1)CNCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCc2cccs2)ccc1OC.Cl
• InChI: InChI=1S/C14H17NO2S.ClH/c1-16-13-6-5-11(8-14(13)17-2)9-15-10-12-4-3-7-18-12;/h3-8,15H,9-10H2,1-2H3;1H
• InChIKey: OKSZITHCSZMPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](thiophen-2-ylmethyl)amine hydrochloride
• Synonyms: N-(3,4-dimethoxybenzyl)-N-(thien-2-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD04150984
• PubChem SID: 164290232
• PubChem CID: 2960107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.064379275
• LogD (pH = 7.4): 1.7443552
• Log P: 2.8536067
• Molar Refractivity: 73.7349 cm^3
• Polarizability: 28.811678 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%
• Salt Data: HCl