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

• ChemBase ID: 118042
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(c(cc1C)CN)C)Cc1ccncc1
• Canonical SMILES: NCc1cc(n(c1C)Cc1ccncc1)C
• InChI: InChI=1S/C13H17N3/c1-10-7-13(8-14)11(2)16(10)9-12-3-5-15-6-4-12/h3-7H,8-9,14H2,1-2H3
• InChIKey: MAINEAWAMRRUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653359
• PubChem SID: 162090847
• PubChem CID: 45496727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9761646
• LogD (pH = 7.4): -0.82895255
• Log P: 1.3084978
• Molar Refractivity: 66.942 cm^3
• Polarizability: 25.399508 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.596

Product Information

• Purity: 95+%