3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide

C12H15N3O3 — CID 62683042

IUPAC3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
SMILESCCN(C(=O)c1ccc([N+](=O)[O-])c(N)c1)C1CC1
InChIInChI=1S/C12H15N3O3/c1-2-14(9-4-5-9)12(16)8-3-6-11(15(17)18)10(13)7-8/h3,6-7,9H,2,4-5,13H2,1H3
InChIKeyPIFABCKSKSEFBT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.80
Rot. Bonds4

About 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide

3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide (PubChem CID 62683042) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
PubChem CID62683042
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
SMILESCCN(C(=O)c1ccc([N+](=O)[O-])c(N)c1)C1CC1
InChIInChI=1S/C12H15N3O3/c1-2-14(9-4-5-9)12(16)8-3-6-11(15(17)18)10(13)7-8/h3,6-7,9H,2,4-5,13H2,1H3
InChIKeyPIFABCKSKSEFBT-UHFFFAOYSA-N
XLogP1.80
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.80
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

N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
3-amino-N-methyl-4-nitro-N-(oxan-4-yl)benzamide
CID 62680681
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
3-amino-N-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 62680515
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
3-amino-N-cyclopropyl-4-ethoxy-N-ethylbenzamide
CID 61095549
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
CID 107122923
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
CID 60812227
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide (CID 62683042) is 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide is CCN(C(=O)c1ccc([N+](=O)[O-])c(N)c1)C1CC1.
What is the InChIKey of 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide?
The InChIKey is PIFABCKSKSEFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-14(9-4-5-9)12(16)8-3-6-11(15(17)18)10(13)7-8/h3,6-7,9H,2,4-5,13H2,1H3.
What are the key properties of 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide?
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide has a molecular weight of 249.27 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 62683042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).