(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methanamine

• ChemBase ID: 118018
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: n1(c(cc(c1C)CN)C)c1ccccc1
• Canonical SMILES: NCc1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C13H16N2/c1-10-8-12(9-14)11(2)15(10)13-6-4-3-5-7-13/h3-8H,9,14H2,1-2H3
• InChIKey: KYEWCCAPMWWTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methanamine
• IUPAC Traditional name: (2,5-dimethyl-1-phenylpyrrol-3-yl)methanamine
• Synonyms: [(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD09703040
• PubChem SID: 162089671
• PubChem CID: 20983254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6416798
• LogD (pH = 7.4): -0.42714846
• Log P: 1.708
• Molar Refractivity: 74.5832 cm^3
• Polarizability: 25.288967 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.694

Product Information

• Purity: 95+%