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

• ChemBase ID: 120853
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1(c(ccc1)CNC)c1ccccc1
• Canonical SMILES: CNCc1cccn1c1ccccc1
• InChI: InChI=1S/C12H14N2/c1-13-10-12-8-5-9-14(12)11-6-3-2-4-7-11/h2-9,13H,10H2,1H3
• InChIKey: QNMZVNMHTVTSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-pyrrol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-phenylpyrrol-2-yl)methyl]amine
• Synonyms: N-methyl-1-(1-phenyl-1H-pyrrol-2-yl)methanamine

Database IDs

• PubChem SID: 162215206
• PubChem CID: 46784888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5296155
• LogD (pH = 7.4): -0.01913009
• Log P: 1.8515
• Molar Refractivity: 68.9359 cm^3
• Polarizability: 23.609097 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true