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

• ChemBase ID: 256646
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(c2cc(ccc2)C)CCN(CC1)CCCCN
• Canonical SMILES: NCCCCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C15H25N3/c1-14-5-4-6-15(13-14)18-11-9-17(10-12-18)8-3-2-7-16/h4-6,13H,2-3,7-12,16H2,1H3
• InChIKey: QHPQSVBCZGRFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09723567
• PubChem SID: 164312556
• PubChem CID: 13320376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7960198
• LogD (pH = 7.4): -1.6578083
• Log P: 2.2221692
• Molar Refractivity: 79.0377 cm^3
• Polarizability: 30.33041 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%