4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline

C15H16N2O4 — CID 62335610

IUPAC4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
SMILESCCOc1cccc(OCc2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-14(16)15(8-11)17(18)19/h3-9H,2,10,16H2,1H3
InChIKeyMAFBFNGVMUQGIF-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.15
Rot. Bonds6

About 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline

4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline (PubChem CID 62335610) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
PubChem CID62335610
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
SMILESCCOc1cccc(OCc2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-14(16)15(8-11)17(18)19/h3-9H,2,10,16H2,1H3
InChIKeyMAFBFNGVMUQGIF-UHFFFAOYSA-N
XLogP3.15
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.15
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'}

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Related Compounds

1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
CID 63649231
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
4-(butoxymethyl)-2-nitroaniline
CID 62195712
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline?
The IUPAC name of 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline (CID 62335610) is 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline.
What is the SMILES notation for 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline?
The canonical SMILES for 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline is CCOc1cccc(OCc2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline?
The InChIKey is MAFBFNGVMUQGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-20-12-4-3-5-13(9-12)21-10-11-6-7-14(16)15(8-11)17(18)19/h3-9H,2,10,16H2,1H3.
What are the key properties of 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline?
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline has a molecular weight of 288.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline is sourced from PubChem (CID 62335610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).