5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline

C13H19N3O3 — CID 106751923

IUPAC5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
SMILESCOCC1CCCN(c2ccc([N+](=O)[O-])c(N)c2)C1
InChIInChI=1S/C13H19N3O3/c1-19-9-10-3-2-6-15(8-10)11-4-5-13(16(17)18)12(14)7-11/h4-5,7,10H,2-3,6,8-9,14H2,1H3
InChIKeyUAUVLPOKEGHCIT-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.04
Rot. Bonds4

About 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline

5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline (PubChem CID 106751923) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
PubChem CID106751923
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
SMILESCOCC1CCCN(c2ccc([N+](=O)[O-])c(N)c2)C1
InChIInChI=1S/C13H19N3O3/c1-19-9-10-3-2-6-15(8-10)11-4-5-13(16(17)18)12(14)7-11/h4-5,7,10H,2-3,6,8-9,14H2,1H3
InChIKeyUAUVLPOKEGHCIT-UHFFFAOYSA-N
XLogP2.04
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(methoxymethyl)piperidin-1-yl]-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

5-[3-(methoxymethyl)piperidin-1-yl]-2-methylaniline
CID 106585865
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
2,6-bis[(3S)-3-(methoxymethyl)piperidin-1-yl]-3-nitropyridine
CID 99794916
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline?
The IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline (CID 106751923) is 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline.
What is the SMILES notation for 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline?
The canonical SMILES for 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline is COCC1CCCN(c2ccc([N+](=O)[O-])c(N)c2)C1.
What is the InChIKey of 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline?
The InChIKey is UAUVLPOKEGHCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-9-10-3-2-6-15(8-10)11-4-5-13(16(17)18)12(14)7-11/h4-5,7,10H,2-3,6,8-9,14H2,1H3.
What are the key properties of 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline?
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline is sourced from PubChem (CID 106751923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).