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

• ChemBase ID: 118121
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: n1(c(c(cc1C)CN)C)C
• Canonical SMILES: NCc1cc(n(c1C)C)C
• InChI: InChI=1S/C8H14N2/c1-6-4-8(5-9)7(2)10(6)3/h4H,5,9H2,1-3H3
• InChIKey: QDKVKIHUOVMMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,5-trimethyl-1H-pyrrol-3-yl)methanamine
• IUPAC Traditional name: (1,2,5-trimethylpyrrol-3-yl)methanamine
• Synonyms: [(1,2,5-Trimethyl-1H-pyrrol-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD09965840
• PubChem SID: 162089753
• PubChem CID: 42282040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.19525
• LogD (pH = 7.4): -1.3362454
• Log P: 0.8016971
• Molar Refractivity: 44.4863 cm^3
• Polarizability: 16.699648 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.04

Product Information

• Purity: 95+%