1-N,1-N-dimethyl-4-N-(1H-pyrrol-2-ylmethyl)benzene-1,4-diamine

• ChemBase ID: 243607
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: [nH]1c(ccc1)CNc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)NCc1ccc[nH]1)C
• InChI: InChI=1S/C13H17N3/c1-16(2)13-7-5-11(6-8-13)15-10-12-4-3-9-14-12/h3-9,14-15H,10H2,1-2H3
• InChIKey: HTFVLCZDUGERKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-N-(1H-pyrrol-2-ylmethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-N-(1H-pyrrol-2-ylmethyl)benzene-1,4-diamine
• Synonyms: 1-N,1-N-dimethyl-4-N-(1H-pyrrol-2-ylmethyl)benzene-1,4-diamine

Database IDs

• MDL Number: MFCD16734468
• PubChem SID: 164299517
• PubChem CID: 62328572

CALCULATED PROPERTIES

• Acid pKa: 17.2148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1324464
• LogD (pH = 7.4): 2.2119253
• Log P: 2.2784262
• Molar Refractivity: 69.9293 cm^3
• Polarizability: 25.45078 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%