4-[4-(cyclobutylmethyl)piperazin-1-yl]aniline

• ChemBase ID: 248495
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: N1(c2ccc(N)cc2)CCN(CC2CCC2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C15H23N3/c16-14-4-6-15(7-5-14)18-10-8-17(9-11-18)12-13-2-1-3-13/h4-7,13H,1-3,8-12,16H2
• InChIKey: KXNIBLBYCUGKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyclobutylmethyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(cyclobutylmethyl)piperazin-1-yl]aniline
• Synonyms: 4-[4-(cyclobutylmethyl)piperazin-1-yl]aniline

Database IDs

• MDL Number: MFCD20810332
• PubChem SID: 164304405
• PubChem CID: 65457596

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1932245
• LogD (pH = 7.4): 0.7613953
• Log P: 2.3246293
• Molar Refractivity: 77.7801 cm^3
• Polarizability: 29.27076 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%