3-(4-methylpiperazine-1-carbonyl)aniline

• ChemBase ID: 23364
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H17N3O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3
• InChIKey: ZULOTYWZYPALJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 3-(4-methylpiperazine-1-carbonyl)aniline
• Synonyms: (3-Aminophenyl)(4-methyl-1-piperazinyl)methanone; (3-aminophenyl)(4-methylpiperazin-1-yl)methanone; 3-[(4-Methyl-1-piperazinyl)carbonyl]aniline; 3-[(4-methyl-1-piperazinyl)carbonyl]aniline

Database IDs

• CAS Number: 160647-73-4
• MDL Number: MFCD09045556
• PubChem SID: 160986671
• PubChem CID: 16773218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1474612
• LogD (pH = 7.4): 0.16459912
• Log P: 0.28943187
• Molar Refractivity: 65.6803 cm^3
• Polarizability: 24.303783 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H17N3O

DETAILS

Sigma Aldrich - CBR00281

Other Notes
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Legal Information
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