N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline

C15H15N3O5 — CID 9281277

IUPACN-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
SMILESCOc1ccc(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O5/c1-23-13-5-2-11(3-6-13)8-9-16-14-7-4-12(17(19)20)10-15(14)18(21)22/h2-7,10,16H,8-9H2,1H3
InChIKeyVHKPPXFYABVHOL-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.17
Rot. Bonds7

About N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline

N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline (PubChem CID 9281277) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
PubChem CID9281277
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
SMILESCOc1ccc(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O5/c1-23-13-5-2-11(3-6-13)8-9-16-14-7-4-12(17(19)20)10-15(14)18(21)22/h2-7,10,16H,8-9H2,1H3
InChIKeyVHKPPXFYABVHOL-UHFFFAOYSA-N
XLogP3.17
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine
CID 7448389
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline (CID 9281277) is N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline is COc1ccc(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline?
The InChIKey is VHKPPXFYABVHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-23-13-5-2-11(3-6-13)8-9-16-14-7-4-12(17(19)20)10-15(14)18(21)22/h2-7,10,16H,8-9H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline?
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline has a molecular weight of 317.30 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline is sourced from PubChem (CID 9281277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).