3-(4-benzylpiperazin-1-yl)propan-1-amine

• ChemBase ID: 11558
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: C1N(CCN(C1)CCCN)Cc1ccccc1
• Canonical SMILES: NCCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H23N3/c15-7-4-8-16-9-11-17(12-10-16)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13,15H2
• InChIKey: DQZBCJSBHYEUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazin-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-benzylpiperazin-1-yl)propan-1-amine
• Synonyms: 3-(4-Benzyl-piperazin-1-yl)-propylamine; 3-(4-benzylpiperazin-1-yl)propan-1-amine

Database IDs

• CAS Number: 4553-27-9
• MDL Number: MFCD03701704
• PubChem SID: 160974865
• PubChem CID: 3149269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.683127
• LogD (pH = 7.4): -2.468493
• Log P: 1.0247381
• Molar Refractivity: 73.466 cm^3
• Polarizability: 28.96421 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%