4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide

C14H21N3O4 — CID 82993103

IUPAC4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
SMILESCCC(N)(CC)COc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-4-14(15,5-2)9-21-12-7-6-10(13(18)16-3)8-11(12)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyCLDYUTDOUICADH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.85
Rot. Bonds7

About 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide

4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide (PubChem CID 82993103) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
PubChem CID82993103
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
SMILESCCC(N)(CC)COc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-4-14(15,5-2)9-21-12-7-6-10(13(18)16-3)8-11(12)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyCLDYUTDOUICADH-UHFFFAOYSA-N
XLogP1.85
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-amino-2-methylbutoxy)-N-methyl-3-nitrobenzamide
CID 82999750
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
4-[(1-aminocyclopentyl)methoxy]-N-methyl-3-nitrobenzamide
CID 82993102
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
CID 119643503
3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
CID 82990355
N-[3-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzamide
CID 82999537
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
3-[(4-fluoro-5-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 103594366
N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 62517246

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide (CID 82993103) is 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide is CCC(N)(CC)COc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide?
The InChIKey is CLDYUTDOUICADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-14(15,5-2)9-21-12-7-6-10(13(18)16-3)8-11(12)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18).
What are the key properties of 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide?
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 82993103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).