3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide

C14H21N3O4 — CID 82990355

IUPAC3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(OCC(C)(N)CC)c1
InChIInChI=1S/C14H21N3O4/c1-4-14(3,15)9-21-12-8-10(13(18)16-5-2)6-7-11(12)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyOPZXTKSVWUDQQI-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.85
Rot. Bonds7

About 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide

3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide (PubChem CID 82990355) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
PubChem CID82990355
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(OCC(C)(N)CC)c1
InChIInChI=1S/C14H21N3O4/c1-4-14(3,15)9-21-12-8-10(13(18)16-5-2)6-7-11(12)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyOPZXTKSVWUDQQI-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-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
CID 82988752
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
4-(2-amino-2-ethylbutoxy)-N-methyl-3-nitrobenzamide
CID 82993103
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
CID 119643503
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide (CID 82990355) is 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(OCC(C)(N)CC)c1.
What is the InChIKey of 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide?
The InChIKey is OPZXTKSVWUDQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-14(3,15)9-21-12-8-10(13(18)16-5-2)6-7-11(12)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18).
What are the key properties of 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide?
3-(2-amino-2-methylbutoxy)-N-ethyl-4-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 3-(2-amino-2-methylbutoxy)-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 82990355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).