3-(2-butoxyethoxy)-N-methyl-5-nitroaniline

C13H20N2O4 — CID 80862243

IUPAC3-(2-butoxyethoxy)-N-methyl-5-nitroaniline
SMILESCCCCOCCOc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-3-4-5-18-6-7-19-13-9-11(14-2)8-12(10-13)15(16)17/h8-10,14H,3-7H2,1-2H3
InChIKeyXGAGYJRJJKMUPW-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.83
Rot. Bonds9

About 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline

3-(2-butoxyethoxy)-N-methyl-5-nitroaniline (PubChem CID 80862243) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(2-butoxyethoxy)-N-methyl-5-nitroaniline
PubChem CID80862243
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-(2-butoxyethoxy)-N-methyl-5-nitroaniline
SMILESCCCCOCCOc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-3-4-5-18-6-7-19-13-9-11(14-2)8-12(10-13)15(16)17/h8-10,14H,3-7H2,1-2H3
InChIKeyXGAGYJRJJKMUPW-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(2-methylpentoxy)-5-nitroaniline
CID 103286343
3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
CID 80867585
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
N-(1-ethoxypropan-2-yl)-3-nitro-5-propoxyaniline
CID 80725255
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline?
The IUPAC name of 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline (CID 80862243) is 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline is CCCCOCCOc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline?
The InChIKey is XGAGYJRJJKMUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-4-5-18-6-7-19-13-9-11(14-2)8-12(10-13)15(16)17/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline?
3-(2-butoxyethoxy)-N-methyl-5-nitroaniline has a molecular weight of 268.31 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethoxy)-N-methyl-5-nitroaniline is sourced from PubChem (CID 80862243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).