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

• ChemBase ID: 256379
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(c2cc(ccc2)C)CCN(CC1)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C14H23N3/c1-13-4-2-5-14(12-13)17-10-8-16(9-11-17)7-3-6-15/h2,4-5,12H,3,6-11,15H2,1H3
• InChIKey: DKKAQYKNOCNRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09723551
• PubChem SID: 164312289
• PubChem CID: 12726740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2606878
• LogD (pH = 7.4): -1.2074019
• Log P: 1.7048066
• Molar Refractivity: 74.3931 cm^3
• Polarizability: 28.483948 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%