[(2,3-dimethoxyphenyl)methyl][(1-ethylpyrrolidin-2-yl)methyl]amine

• ChemBase ID: 14907
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: c1(c(c(ccc1)OC)OC)CNCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNCc1cccc(c1OC)OC
• InChI: InChI=1S/C16H26N2O2/c1-4-18-10-6-8-14(18)12-17-11-13-7-5-9-15(19-2)16(13)20-3/h5,7,9,14,17H,4,6,8,10-12H2,1-3H3
• InChIKey: GYYAJPNTPYGIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl][(1-ethylpyrrolidin-2-yl)methyl]amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl][(1-ethylpyrrolidin-2-yl)methyl]amine
• Synonyms: (2,3-Dimethoxy-benzyl)-(1-ethyl-pyrrolidin-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD05238080
• PubChem SID: 160978214
• PubChem CID: 3157141

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3563423
• LogD (pH = 7.4): 0.11999393
• Log P: 2.057269
• Molar Refractivity: 82.2113 cm^3
• Polarizability: 32.42461 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false