4-(4-phenylpiperazin-1-yl)butan-2-amine

• ChemBase ID: 257269
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: N1(CCN(CCC(N)C)CC1)c1ccccc1
• Canonical SMILES: CC(CCN1CCN(CC1)c1ccccc1)N
• InChI: InChI=1S/C14H23N3/c1-13(15)7-8-16-9-11-17(12-10-16)14-5-3-2-4-6-14/h2-6,13H,7-12,15H2,1H3
• InChIKey: SSLLIGZEBJAXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylpiperazin-1-yl)butan-2-amine
• IUPAC Traditional name: 4-(4-phenylpiperazin-1-yl)butan-2-amine
• Synonyms: 1-methyl-3-(4-phenylpiperazin-1-yl)propylamine

Database IDs

• MDL Number: MFCD11099642
• PubChem SID: 164313179
• PubChem CID: 43810695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5011015
• LogD (pH = 7.4): -1.5172582
• Log P: 1.6079602
• Molar Refractivity: 73.7707 cm^3
• Polarizability: 28.56428 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%