2-methylpropyl 4-(2-aminophenyl)piperazine-1-carboxylate

• ChemBase ID: 267658
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C(=O)(N1CCN(c2c(N)cccc2)CC1)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCN(CC1)c1ccccc1N)C
• InChI: InChI=1S/C15H23N3O2/c1-12(2)11-20-15(19)18-9-7-17(8-10-18)14-6-4-3-5-13(14)16/h3-6,12H,7-11,16H2,1-2H3
• InChIKey: QOMDMTFDMASOJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-(2-aminophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 4-(2-aminophenyl)piperazine-1-carboxylate
• Synonyms: 2-methylpropyl 4-(2-aminophenyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD12670836
• PubChem SID: 164323568
• PubChem CID: 43461820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.175796
• LogD (pH = 7.4): 2.1897905
• Log P: 2.189972
• Molar Refractivity: 80.8761 cm^3
• Polarizability: 30.356922 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%