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

• ChemBase ID: 246687
• Molecular Formular: C16H28ClN3
• Molecular Mass: 297.86662
• Monoisotopic Mass: 297.19717559
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(N)(C)C)CC1.Cl
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(N)(C)C.Cl
• InChI: InChI=1S/C16H27N3.ClH/c1-14-5-4-6-15(13-14)19-11-9-18(10-12-19)8-7-16(2,3)17;/h4-6,13H,7-12,17H2,1-3H3;1H
• InChIKey: UYRHQBXHVYOHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302597
• PubChem CID: 71758051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8977282
• LogD (pH = 7.4): -0.96085393
• Log P: 2.4019582
• Molar Refractivity: 83.4501 cm^3
• Polarizability: 32.176937 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%