1-N,1-N-dimethyl-4-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzene-1,4-diamine

• ChemBase ID: 245702
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: c1(n(ccn1)C)CNc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)NCc1nccn1C)C
• InChI: InChI=1S/C13H18N4/c1-16(2)12-6-4-11(5-7-12)15-10-13-14-8-9-17(13)3/h4-9,15H,10H2,1-3H3
• InChIKey: HWWDGHOZSODOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
• Synonyms: 1-N,1-N-dimethyl-4-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzene-1,4-diamine

Database IDs

• MDL Number: MFCD12563677
• PubChem SID: 164301612
• PubChem CID: 43408538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20818283
• LogD (pH = 7.4): 1.3753599
• Log P: 1.4569135
• Molar Refractivity: 72.4715 cm^3
• Polarizability: 26.3011 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%