methyl({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)amine

• ChemBase ID: 101276
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(Cc2ccc(cc2)CNC)CCN(CC1)C
• Canonical SMILES: CNCc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-15-11-13-3-5-14(6-4-13)12-17-9-7-16(2)8-10-17/h3-6,15H,7-12H2,1-2H3
• InChIKey: ITFXPPPQNKXGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)amine
• IUPAC Traditional name: methyl({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)amine
• Synonyms: N-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]benzyl}amine

Database IDs

• CAS Number: 859850-93-4
• MDL Number: MFCD08060532
• PubChem SID: 162087519
• PubChem CID: 7164653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6986947
• LogD (pH = 7.4): -1.9623019
• Log P: 1.320111
• Molar Refractivity: 73.8988 cm^3
• Polarizability: 28.95908 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%