[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanamine

• ChemBase ID: 261927
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H16N2/c1-10-3-4-11(2)15(10)13-7-5-12(9-14)6-8-13/h3-8H,9,14H2,1-2H3
• InChIKey: YPQARZHQFAOIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(2,5-dimethylpyrrol-1-yl)phenyl]methanamine
• Synonyms: [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12403713
• PubChem SID: 164317837
• PubChem CID: 45791933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.650655
• LogD (pH = 7.4): -0.47186992
• Log P: 1.708
• Molar Refractivity: 74.5832 cm^3
• Polarizability: 25.288544 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%