2-(4-benzylpiperazin-1-yl)aniline

• ChemBase ID: 47592
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(c2c(N)cccc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1ccccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3/c18-16-8-4-5-9-17(16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14,18H2
• InChIKey: KGTKQCBBMYJSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)aniline
• Synonyms: 2-(4-Benzyl-1-piperazinyl)aniline

Database IDs

• MDL Number: MFCD07365118
• PubChem SID: 162052355
• PubChem CID: 4518832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2526096
• LogD (pH = 7.4): 2.0291212
• Log P: 2.8239565
• Molar Refractivity: 85.8497 cm^3
• Polarizability: 32.25529 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false