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

• ChemBase ID: 120850
• Molecular Formular: C12H22N2
• Molecular Mass: 194.31648
• Monoisotopic Mass: 194.17829871
• SMILES: n1(c(c(cc1C)CNCC(C)C)C)C
• Canonical SMILES: CC(CNCc1cc(n(c1C)C)C)C
• InChI: InChI=1S/C12H22N2/c1-9(2)7-13-8-12-6-10(3)14(5)11(12)4/h6,9,13H,7-8H2,1-5H3
• InChIKey: KLSBGJBEWFONDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215203
• PubChem CID: 50850664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7445112
• LogD (pH = 7.4): -0.107175164
• Log P: 2.4785807
• Molar Refractivity: 63.0051 cm^3
• Polarizability: 24.08468 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true