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

• ChemBase ID: 125004
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: n1(c(ccc1)CNC(C)C)C
• Canonical SMILES: CC(NCc1cccn1C)C
• InChI: InChI=1S/C9H16N2/c1-8(2)10-7-9-5-4-6-11(9)3/h4-6,8,10H,7H2,1-3H3
• InChIKey: JKVSQMWIMFRPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-pyrrol-2-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(1-methylpyrrol-2-yl)methyl]amine
• Synonyms: N-((1-methyl-1H-pyrrol-2-yl)methyl)propan-2-amine

Database IDs

• PubChem SID: 162219357
• PubChem CID: 10534864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6157612
• LogD (pH = 7.4): -0.3950207
• Log P: 1.528539
• Molar Refractivity: 48.0064 cm^3
• Polarizability: 18.708456 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true