5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide

C12H17N3O3 — CID 55041640

IUPAC5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17N3O3/c1-4-14(8(2)3)12(16)10-7-9(13)5-6-11(10)15(17)18/h5-8H,4,13H2,1-3H3
InChIKeyRCICRKHXJLZWLL-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.05
Rot. Bonds4

About 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide

5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide (PubChem CID 55041640) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
PubChem CID55041640
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H17N3O3/c1-4-14(8(2)3)12(16)10-7-9(13)5-6-11(10)15(17)18/h5-8H,4,13H2,1-3H3
InChIKeyRCICRKHXJLZWLL-UHFFFAOYSA-N
XLogP2.05
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
CID 62185663
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
CID 63939918
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
5-amino-N-ethyl-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62162116
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 107076321
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
CID 62155269

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide (CID 55041640) is 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(N)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide?
The InChIKey is RCICRKHXJLZWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-14(8(2)3)12(16)10-7-9(13)5-6-11(10)15(17)18/h5-8H,4,13H2,1-3H3.
What are the key properties of 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide?
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide has a molecular weight of 251.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55041640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).