4-(4-methylpiperidin-1-yl)-3-nitroaniline

• ChemBase ID: 22179
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C)N
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C12H17N3O2/c1-9-4-6-14(7-5-9)11-3-2-10(13)8-12(11)15(16)17/h2-3,8-9H,4-7,13H2,1H3
• InChIKey: RYJMBZUFGDTYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)-3-nitroaniline
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)-3-nitroaniline
• Synonyms: 4-(4-Methylpiperidin-1-yl)-3-nitroaniline; 3-Nitro-4-(4-methylpiperidine-1-yl)aniline

Database IDs

• MDL Number: MFCD09027739
• PubChem SID: 160985486
• PubChem CID: 15580153

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.31326
• LogD (pH = 7.4): 2.329522
• Log P: 2.3297331
• Molar Refractivity: 69.2023 cm^3
• Polarizability: 24.7981 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false