4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline

C15H22FN3O2 — CID 103591567

IUPAC4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
SMILESCc1cc(NCCN2CCC(C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O2/c1-11-3-6-18(7-4-11)8-5-17-14-9-12(2)13(16)10-15(14)19(20)21/h9-11,17H,3-8H2,1-2H3
InChIKeyIRBJYZXOTMWPLM-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.19
Rot. Bonds5

About 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline

4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline (PubChem CID 103591567) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
PubChem CID103591567
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
SMILESCc1cc(NCCN2CCC(C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O2/c1-11-3-6-18(7-4-11)8-5-17-14-9-12(2)13(16)10-15(14)19(20)21/h9-11,17H,3-8H2,1-2H3
InChIKeyIRBJYZXOTMWPLM-UHFFFAOYSA-N
XLogP3.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014
4-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyridin-2-amine
CID 79173443
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline (CID 103591567) is 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline is Cc1cc(NCCN2CCC(C)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
The InChIKey is IRBJYZXOTMWPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-11-3-6-18(7-4-11)8-5-17-14-9-12(2)13(16)10-15(14)19(20)21/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline?
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline has a molecular weight of 295.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 103591567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).