4-benzylpiperazin-1-amine

• ChemBase ID: 63716
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: C1N(CCN(C1)N)Cc1ccccc1
• Canonical SMILES: NN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H17N3/c12-14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h1-5H,6-10,12H2
• InChIKey: SJMJMGVFFRSXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpiperazin-1-amine
• IUPAC Traditional name: 4-benzylpiperazin-1-amine
• Synonyms: 4-(Phenylmethyl)-1-piperazinamine; 4-Benzylpiperazin-1-amine; 4-Benzyl-1-aminopiperazine; 1-Amino-4-benzylpiperazine; 4-Benzylpiperazin-1-amine

Database IDs

• CAS Number: 39139-52-1
• MDL Number: MFCD02271425
• PubChem SID: 162029455
• PubChem CID: 12198453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6080097
• LogD (pH = 7.4): 0.13119446
• Log P: 0.7035725
• Molar Refractivity: 59.8402 cm^3
• Polarizability: 23.215418 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Low Melting Waxy Solid

Safety Information

• Storage Condition: Freezer under Argon
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

REFERENCES

• Elliott, J., et al.: Bioorg. Med. Chem. Lett., 16, 5752 (2006)
• Imaeda, Y., et al.: J. Med. Chem., 51, 3422 (2006)