2-(2-butoxyethoxymethyl)-6-nitroaniline

C13H20N2O4 — CID 107352236

IUPAC2-(2-butoxyethoxymethyl)-6-nitroaniline
SMILESCCCCOCCOCc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H20N2O4/c1-2-3-7-18-8-9-19-10-11-5-4-6-12(13(11)14)15(16)17/h4-6H,2-3,7-10,14H2,1H3
InChIKeyIOHKBWSNEUXODZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.51
Rot. Bonds9

About 2-(2-butoxyethoxymethyl)-6-nitroaniline

2-(2-butoxyethoxymethyl)-6-nitroaniline (PubChem CID 107352236) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(2-butoxyethoxymethyl)-6-nitroaniline.

Molecular Properties

Compound Name2-(2-butoxyethoxymethyl)-6-nitroaniline
PubChem CID107352236
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-(2-butoxyethoxymethyl)-6-nitroaniline
SMILESCCCCOCCOCc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H20N2O4/c1-2-3-7-18-8-9-19-10-11-5-4-6-12(13(11)14)15(16)17/h4-6H,2-3,7-10,14H2,1H3
InChIKeyIOHKBWSNEUXODZ-UHFFFAOYSA-N
XLogP2.51
TPSA87.62 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 ≤ 52.51
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

2-(hexoxymethyl)-6-nitroaniline
CID 107352254
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
4-(butoxymethyl)-2-nitroaniline
CID 62195712
2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
CID 107352414
2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352211
[2-(2-butoxyethoxymethyl)-4-nitrophenyl]hydrazine
CID 62244516
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxymethyl)-6-nitroaniline?
The IUPAC name of 2-(2-butoxyethoxymethyl)-6-nitroaniline (CID 107352236) is 2-(2-butoxyethoxymethyl)-6-nitroaniline.
What is the SMILES notation for 2-(2-butoxyethoxymethyl)-6-nitroaniline?
The canonical SMILES for 2-(2-butoxyethoxymethyl)-6-nitroaniline is CCCCOCCOCc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-(2-butoxyethoxymethyl)-6-nitroaniline?
The InChIKey is IOHKBWSNEUXODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-3-7-18-8-9-19-10-11-5-4-6-12(13(11)14)15(16)17/h4-6H,2-3,7-10,14H2,1H3.
What are the key properties of 2-(2-butoxyethoxymethyl)-6-nitroaniline?
2-(2-butoxyethoxymethyl)-6-nitroaniline has a molecular weight of 268.31 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxymethyl)-6-nitroaniline is sourced from PubChem (CID 107352236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).