[1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine

• ChemBase ID: 118022
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(C)cc(c1C)CN
• InChI: InChI=1S/C15H20N2/c1-4-13-5-7-15(8-6-13)17-11(2)9-14(10-16)12(17)3/h5-9H,4,10,16H2,1-3H3
• InChIKey: HPNLWZXVTLXZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine
• IUPAC Traditional name: [1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
• Synonyms: {[1-(4-ethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}amine

Database IDs

• MDL Number: MFCD09703044
• PubChem SID: 162089741
• PubChem CID: 20983257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7781797
• LogD (pH = 7.4): 0.43635178
• Log P: 2.5715
• Molar Refractivity: 84.2254 cm^3
• Polarizability: 28.897964 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.467

Product Information

• Purity: 95+%