3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide

C13H19N3O4 — CID 115549148

IUPAC3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
SMILESCCCC(COC)NC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-5-9(8-20-2)15-13(17)10-6-4-7-11(14)12(10)16(18)19/h4,6-7,9H,3,5,8,14H2,1-2H3,(H,15,17)
InChIKeyTXSBPOCUWWSJQO-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.72
Rot. Bonds7

About 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide

3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide (PubChem CID 115549148) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
PubChem CID115549148
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
SMILESCCCC(COC)NC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-5-9(8-20-2)15-13(17)10-6-4-7-11(14)12(10)16(18)19/h4,6-7,9H,3,5,8,14H2,1-2H3,(H,15,17)
InChIKeyTXSBPOCUWWSJQO-UHFFFAOYSA-N
XLogP1.72
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
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

3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
2-amino-5-hydroxy-N-(1-methoxypentan-2-yl)benzamide
CID 107075408
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
2-amino-4-methoxy-N-(1-methoxypentan-2-yl)benzamide
CID 115413334
3-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 106152007
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
3-bromo-2-chloro-N-(1-methoxypentan-2-yl)benzamide
CID 113402978
3-amino-2-ethoxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151929
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide (CID 115549148) is 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide is CCCC(COC)NC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
The InChIKey is TXSBPOCUWWSJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-5-9(8-20-2)15-13(17)10-6-4-7-11(14)12(10)16(18)19/h4,6-7,9H,3,5,8,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide?
3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115549148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).