(2S)-2-[(3-methylphenyl)methyl]piperazine

• ChemBase ID: 807909
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: [C@@H]1(CNCCN1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C[C@H]1CNCCN1
• InChI: InChI=1S/C12H18N2/c1-10-3-2-4-11(7-10)8-12-9-13-5-6-14-12/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-/m0/s1
• InChIKey: RBJVOJBOYPZNSW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-methylphenyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(3-methylphenyl)methyl]piperazine
• Synonyms: (S)-2-(3-METHYL-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.09439998
• Log P: 1.8575159
• Molar Refractivity: 59.5278 cm^3
• Polarizability: 23.593775 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4257909

PROPERTIES

Product Information

• Purity: 98%