[2-(3,4-dimethoxyphenyl)ethyl][(1-methyl-1H-pyrrol-2-yl)methyl]amine hydrochloride

• ChemBase ID: 14331
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: c1(c(ccc(c1)CCNCc1n(ccc1)C)OC)OC.Cl
• Canonical SMILES: COc1cc(CCNCc2cccn2C)ccc1OC.Cl
• InChI: InChI=1S/C16H22N2O2.ClH/c1-18-10-4-5-14(18)12-17-9-8-13-6-7-15(19-2)16(11-13)20-3;/h4-7,10-11,17H,8-9,12H2,1-3H3;1H
• InChIKey: JEOVANKCXOBJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl][(1-methyl-1H-pyrrol-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl][(1-methylpyrrol-2-yl)methyl]amine hydrochloride
• Synonyms: [2-(3,4-Dimethoxy-phenyl)-ethyl]-(1-methyl-1H-pyrrol-2-ylmethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06800595
• PubChem SID: 160977638
• PubChem CID: 23724396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68889695
• LogD (pH = 7.4): 0.5407377
• Log P: 2.4529479
• Molar Refractivity: 81.133 cm^3
• Polarizability: 31.40109 Å^3
• Polar Surface Area: 35.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false