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

• ChemBase ID: 124903
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: n1(c(ccc1)CNC)C(C)C
• Canonical SMILES: CNCc1cccn1C(C)C
• InChI: InChI=1S/C9H16N2/c1-8(2)11-6-4-5-9(11)7-10-3/h4-6,8,10H,7H2,1-3H3
• InChIKey: VCWAXKSEVGVKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219256
• PubChem CID: 46784869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5734427
• LogD (pH = 7.4): -0.22610669
• Log P: 1.528539
• Molar Refractivity: 48.0064 cm^3
• Polarizability: 18.707947 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true