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

• ChemBase ID: 257192
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(N)C)CC1
• Canonical SMILES: CC(CCN1CCN(CC1)c1cccc(c1)C)N
• InChI: InChI=1S/C15H25N3/c1-13-4-3-5-15(12-13)18-10-8-17(9-11-18)7-6-14(2)16/h3-5,12,14H,6-11,16H2,1-2H3
• InChIKey: GTWNGHGXDIZFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099611
• PubChem SID: 164313102
• PubChem CID: 43810685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0089643
• LogD (pH = 7.4): -1.0177182
• Log P: 2.1213815
• Molar Refractivity: 78.8119 cm^3
• Polarizability: 30.33041 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%