[(1-methyl-1H-pyrrol-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 17319
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(n(ccc1)C)CNCC1CCCO1
• Canonical SMILES: Cn1cccc1CNCC1CCCO1
• InChI: InChI=1S/C11H18N2O/c1-13-6-2-4-10(13)8-12-9-11-5-3-7-14-11/h2,4,6,11-12H,3,5,7-9H2,1H3
• InChIKey: GZQMGHPPFDQVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrrol-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(1-methylpyrrol-2-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (1-Methyl-1H-pyrrol-2-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD05740120
• PubChem SID: 160980626
• PubChem CID: 3160218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7940818
• LogD (pH = 7.4): -0.23415564
• Log P: 1.1737449
• Molar Refractivity: 57.0937 cm^3
• Polarizability: 22.332443 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false