4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline

C13H18FN3O4 — CID 133360531

IUPAC4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
SMILESCOc1cc(NCC2CN(C)CCO2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O4/c1-16-3-4-21-9(8-16)7-15-11-6-13(20-2)10(14)5-12(11)17(18)19/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyFPSNEFYFACBHFU-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.49
Rot. Bonds5

About 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline

4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline (PubChem CID 133360531) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
PubChem CID133360531
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC Name4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
SMILESCOc1cc(NCC2CN(C)CCO2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O4/c1-16-3-4-21-9(8-16)7-15-11-6-13(20-2)10(14)5-12(11)17(18)19/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyFPSNEFYFACBHFU-UHFFFAOYSA-N
XLogP1.49
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
3-fluoro-4-methoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172561
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360267
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
5-chloro-2,4-dimethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172466
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323
4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 83004079
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
CID 139465682
CID 139465682
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline (CID 133360531) is 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline is COc1cc(NCC2CN(C)CCO2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline?
The InChIKey is FPSNEFYFACBHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-16-3-4-21-9(8-16)7-15-11-6-13(20-2)10(14)5-12(11)17(18)19/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline?
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline has a molecular weight of 299.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 133360531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).