bis[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]amine

• ChemBase ID: 263178
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: n1(c(ccc1C)CNCc1n(c(cc1)C)C)C
• Canonical SMILES: Cc1ccc(n1C)CNCc1ccc(n1C)C
• InChI: InChI=1S/C14H21N3/c1-11-5-7-13(16(11)3)9-15-10-14-8-6-12(2)17(14)4/h5-8,15H,9-10H2,1-4H3
• InChIKey: AWNZTXZFTNCGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195997
• PubChem SID: 164319088
• PubChem CID: 45792263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47638303
• LogD (pH = 7.4): 1.2538383
• Log P: 2.102313
• Molar Refractivity: 73.284 cm^3
• Polarizability: 27.610783 Å^3
• Polar Surface Area: 21.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%