5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline

C13H20N2O4 — CID 112589487

IUPAC5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
SMILESCC(C)(C)OCCOCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-7-6-18-9-10-4-5-12(15(16)17)11(14)8-10/h4-5,8H,6-7,9,14H2,1-3H3
InChIKeyBKTAOYZHEYRBNM-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.51
Rot. Bonds6

About 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline

5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline (PubChem CID 112589487) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
PubChem CID112589487
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
SMILESCC(C)(C)OCCOCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-7-6-18-9-10-4-5-12(15(16)17)11(14)8-10/h4-5,8H,6-7,9,14H2,1-3H3
InChIKeyBKTAOYZHEYRBNM-UHFFFAOYSA-N
XLogP2.51
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitrobenzene
CID 112587524
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
CID 82959498
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
4-(butoxymethyl)-2-nitroaniline
CID 62195712
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
5-(bromomethyl)-2-nitroaniline
CID 91281437
2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
CID 107348769
[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
CID 66225464
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
CID 112587537

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline (CID 112589487) is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline is CC(C)(C)OCCOCc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline?
The InChIKey is BKTAOYZHEYRBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-7-6-18-9-10-4-5-12(15(16)17)11(14)8-10/h4-5,8H,6-7,9,14H2,1-3H3.
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline?
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline has a molecular weight of 268.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline is sourced from PubChem (CID 112589487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).