2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-2-amine

• ChemBase ID: 246205
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(c2cc(ccc2)C)CCN(CC(N)(C)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(N)(C)C
• InChI: InChI=1S/C15H25N3/c1-13-5-4-6-14(11-13)18-9-7-17(8-10-18)12-15(2,3)16/h4-6,11H,7-10,12,16H2,1-3H3
• InChIKey: LOCYDWUFHBQZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-2-amine
• IUPAC Traditional name: 2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-2-amine
• Synonyms: 2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-2-amine

Database IDs

• MDL Number: MFCD13327244
• PubChem SID: 164302115
• PubChem CID: 61266850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6711687
• LogD (pH = 7.4): -0.06528033
• Log P: 2.3419986
• Molar Refractivity: 78.5847 cm^3
• Polarizability: 30.33041 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%