3-amino-N-ethyl-5-nitro-N-propylbenzamide

C12H17N3O3 — CID 143923071

IUPAC3-amino-N-ethyl-5-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-3-5-14(4-2)12(16)9-6-10(13)8-11(7-9)15(17)18/h6-8H,3-5,13H2,1-2H3
InChIKeyVMRIOPINMNJBQX-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.05
Rot. Bonds5

About 3-amino-N-ethyl-5-nitro-N-propylbenzamide

3-amino-N-ethyl-5-nitro-N-propylbenzamide (PubChem CID 143923071) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-N-ethyl-5-nitro-N-propylbenzamide.

Molecular Properties

Compound Name3-amino-N-ethyl-5-nitro-N-propylbenzamide
PubChem CID143923071
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-N-ethyl-5-nitro-N-propylbenzamide
SMILESCCCN(CC)C(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-3-5-14(4-2)12(16)9-6-10(13)8-11(7-9)15(17)18/h6-8H,3-5,13H2,1-2H3
InChIKeyVMRIOPINMNJBQX-UHFFFAOYSA-N
XLogP2.05
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-amino-N-ethyl-5-nitro-N-propylpyridine-3-carboxamide
CID 104585991
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
3-ethenyl-N,N-diethyl-5-nitrobenzamide
CID 171662742
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158645536
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406
3-(1-methoxyethenyl)-5-nitroaniline
CID 143423921
N-(cyclopropylmethyl)-3-methylsulfonyl-5-nitro-N-propylbenzamide
CID 47852057
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
3-amino-N-ethyl-5-fluoro-4-methyl-N-propylbenzamide
CID 54927290

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-5-nitro-N-propylbenzamide?
The IUPAC name of 3-amino-N-ethyl-5-nitro-N-propylbenzamide (CID 143923071) is 3-amino-N-ethyl-5-nitro-N-propylbenzamide.
What is the SMILES notation for 3-amino-N-ethyl-5-nitro-N-propylbenzamide?
The canonical SMILES for 3-amino-N-ethyl-5-nitro-N-propylbenzamide is CCCN(CC)C(=O)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-N-ethyl-5-nitro-N-propylbenzamide?
The InChIKey is VMRIOPINMNJBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-5-14(4-2)12(16)9-6-10(13)8-11(7-9)15(17)18/h6-8H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-N-ethyl-5-nitro-N-propylbenzamide?
3-amino-N-ethyl-5-nitro-N-propylbenzamide has a molecular weight of 251.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-5-nitro-N-propylbenzamide is sourced from PubChem (CID 143923071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).