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

• ChemBase ID: 118040
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c(cc(c1C)CN)C)c1cnccc1
• Canonical SMILES: NCc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C12H15N3/c1-9-6-11(7-13)10(2)15(9)12-4-3-5-14-8-12/h3-6,8H,7,13H2,1-2H3
• InChIKey: YGDPDRLUVBOFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653357
• PubChem SID: 162089744
• PubChem CID: 45496725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1540816
• LogD (pH = 7.4): -1.7412019
• Log P: 0.3961
• Molar Refractivity: 72.4263 cm^3
• Polarizability: 24.345707 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.65653

Product Information

• Purity: 95+%