1-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]piperazine

• ChemBase ID: 19302
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: c1(n(ccn1)C)C(N1CCNCC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C15H20N4/c1-18-10-9-17-15(18)14(13-5-3-2-4-6-13)19-11-7-16-8-12-19/h2-6,9-10,14,16H,7-8,11-12H2,1H3
• InChIKey: BISLYFJHPWWIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)(phenyl)methyl]piperazine
• Synonyms: 1-[(1-Methyl-1H-imidazol-2-yl)-phenyl-methyl]-piperazine

Database IDs

• MDL Number: MFCD08688244
• PubChem SID: 160982609
• PubChem CID: 17999105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.075652
• LogD (pH = 7.4): -0.32205525
• Log P: 1.4935161
• Molar Refractivity: 76.8925 cm^3
• Polarizability: 30.041237 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false