methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate

C14H21N3O4 — CID 80791120

IUPACmethyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
SMILESCCNc1cccc(NC(C(=O)OC)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-15-10-7-6-8-11(13(10)17(19)20)16-12(9(2)3)14(18)21-4/h6-9,12,15-16H,5H2,1-4H3
InChIKeyWVGJNZCVMSXNAM-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate

methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate (PubChem CID 80791120) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
PubChem CID80791120
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
SMILESCCNc1cccc(NC(C(=O)OC)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-15-10-7-6-8-11(13(10)17(19)20)16-12(9(2)3)14(18)21-4/h6-9,12,15-16H,5H2,1-4H3
InChIKeyWVGJNZCVMSXNAM-UHFFFAOYSA-N
XLogP2.64
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80837973
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
methyl 2-(3-hydrazinyl-2-nitroanilino)propanoate
CID 80897344
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate (CID 80791120) is methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate is CCNc1cccc(NC(C(=O)OC)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate?
The InChIKey is WVGJNZCVMSXNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-15-10-7-6-8-11(13(10)17(19)20)16-12(9(2)3)14(18)21-4/h6-9,12,15-16H,5H2,1-4H3.
What are the key properties of methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate?
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate has a molecular weight of 295.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate is sourced from PubChem (CID 80791120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).