(2-methoxyethyl)[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]amine

• ChemBase ID: 124816
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: n1(c(c(cc1C)CNCCOC)C)C
• Canonical SMILES: COCCNCc1cc(n(c1C)C)C
• InChI: InChI=1S/C11H20N2O/c1-9-7-11(10(2)13(9)3)8-12-5-6-14-4/h7,12H,5-6,8H2,1-4H3
• InChIKey: KGTAWIARLXQJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]amine
• IUPAC Traditional name: (2-methoxyethyl)[(1,2,5-trimethylpyrrol-3-yl)methyl]amine
• Synonyms: 2-methoxy-N-((1,2,5-trimethyl-1H-pyrrol-3-yl)methyl)ethanamine

Database IDs

• PubChem SID: 162219169
• PubChem CID: 50850666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9064847
• LogD (pH = 7.4): -0.5397255
• Log P: 1.187302
• Molar Refractivity: 60.3044 cm^3
• Polarizability: 22.905663 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true