4-(butoxymethyl)-2-nitroaniline

C11H16N2O3 — CID 62195712

IUPAC4-(butoxymethyl)-2-nitroaniline
SMILESCCCCOCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-2-3-6-16-8-9-4-5-10(12)11(7-9)13(14)15/h4-5,7H,2-3,6,8,12H2,1H3
InChIKeyBJIRENNVFNJSHC-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.49
Rot. Bonds6

About 4-(butoxymethyl)-2-nitroaniline

4-(butoxymethyl)-2-nitroaniline (PubChem CID 62195712) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(butoxymethyl)-2-nitroaniline
PubChem CID62195712
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-(butoxymethyl)-2-nitroaniline
SMILESCCCCOCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-2-3-6-16-8-9-4-5-10(12)11(7-9)13(14)15/h4-5,7H,2-3,6,8,12H2,1H3
InChIKeyBJIRENNVFNJSHC-UHFFFAOYSA-N
XLogP2.49
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
[4-(hexoxymethyl)-2-nitrophenyl]hydrazine
CID 62245077
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
CID 62187478
4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
CID 63649231
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
4-(cyclohexyloxymethyl)-2-nitroaniline
CID 55044733
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-nitroaniline?
The IUPAC name of 4-(butoxymethyl)-2-nitroaniline (CID 62195712) is 4-(butoxymethyl)-2-nitroaniline.
What is the SMILES notation for 4-(butoxymethyl)-2-nitroaniline?
The canonical SMILES for 4-(butoxymethyl)-2-nitroaniline is CCCCOCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(butoxymethyl)-2-nitroaniline?
The InChIKey is BJIRENNVFNJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-3-6-16-8-9-4-5-10(12)11(7-9)13(14)15/h4-5,7H,2-3,6,8,12H2,1H3.
What are the key properties of 4-(butoxymethyl)-2-nitroaniline?
4-(butoxymethyl)-2-nitroaniline has a molecular weight of 224.26 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-nitroaniline is sourced from PubChem (CID 62195712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).