4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 13391
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: c1c(ccc(c1)CNCCCn1ccnc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNCCCn1cncc1)C
• InChI: InChI=1S/C15H22N4/c1-18(2)15-6-4-14(5-7-15)12-16-8-3-10-19-11-9-17-13-19/h4-7,9,11,13,16H,3,8,10,12H2,1-2H3
• InChIKey: OSEDJPOHDZBVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[3-(imidazol-1-yl)propyl]amino}methyl)-N,N-dimethylaniline
• Synonyms: {4-[(3-Imidazol-1-yl-propylamino)-methyl]-phenyl}-dimethyl-amine

Database IDs

• MDL Number: MFCD03724743
• PubChem SID: 160976698
• PubChem CID: 3152367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1785834
• LogD (pH = 7.4): -0.88478
• Log P: 1.6065252
• Molar Refractivity: 80.5405 cm^3
• Polarizability: 30.38439 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false