2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]aniline

• ChemBase ID: 54682
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: Nc1c(cc(cc1)N1CCN(CC1)C(C)C)OC
• Canonical SMILES: COc1cc(ccc1N)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H23N3O/c1-11(2)16-6-8-17(9-7-16)12-4-5-13(15)14(10-12)18-3/h4-5,10-11H,6-9,15H2,1-3H3
• InChIKey: IYFHZZYIEKQGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-(4-isopropylpiperazin-1-yl)-2-methoxyaniline
• Synonyms: 4-(4-Isopropylpiperazin-1-yl)-2-methoxyphenylamine

Database IDs

• MDL Number: MFCD12546985
• PubChem SID: 162059445
• PubChem CID: 45790739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4247825
• LogD (pH = 7.4): 0.609344
• Log P: 1.7151951
• Molar Refractivity: 76.8677 cm^3
• Polarizability: 28.817284 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%