N,N-dimethyl-4-(piperazin-1-ylmethyl)aniline

• ChemBase ID: 26828
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(Cc2ccc(N(C)C)cc2)CCNCC1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCNCC1)C
• InChI: InChI=1S/C13H21N3/c1-15(2)13-5-3-12(4-6-13)11-16-9-7-14-8-10-16/h3-6,14H,7-11H2,1-2H3
• InChIKey: WBSHKPALUOHZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(piperazin-1-ylmethyl)aniline
• IUPAC Traditional name: N,N-dimethyl-4-(piperazin-1-ylmethyl)aniline
• Synonyms: N,N-dimethyl-4-(piperazin-1-ylmethyl)aniline; N,N-Dimethyl-N-[4-(piperazin-1-ylmethyl)phenyl]-amine

Database IDs

• CAS Number: 89292-79-5
• MDL Number: MFCD03069505
• PubChem SID: 160990135
• PubChem CID: 4612741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.841704
• LogD (pH = 7.4): -0.4290013
• Log P: 1.4867581
• Molar Refractivity: 69.7847 cm^3
• Polarizability: 26.713123 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false