4-(4-ethylpiperazin-1-yl)aniline

• ChemBase ID: 13445
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
• InChIKey: KEPUOYACJXZYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)aniline
• Synonyms: 1-(4-Aminophenyl)-4-ethylpiperazine; 4-(4-Ethylpiperazin-1-yl)aniline; 4-(4-Ethylpiperazino)aniline; 4-(4-Ethylpiperazin-1-yl)phenylamine

Database IDs

• CAS Number: 115619-01-7
• MDL Number: MFCD00702246
• PubChem SID: 160976752
• PubChem CID: 936738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6042123
• LogD (pH = 7.4): 0.49566638
• Log P: 1.4562912
• Molar Refractivity: 65.9857 cm^3
• Polarizability: 24.470936 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C; 76 - 78 °C; 76-78°C
• Hydrophobicity(logP): 0.829

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%