2-amino-N-butyl-N-ethyl-5-nitrobenzamide

C13H19N3O3 — CID 62072954

IUPAC2-amino-N-butyl-N-ethyl-5-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H19N3O3/c1-3-5-8-15(4-2)13(17)11-9-10(16(18)19)6-7-12(11)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyVCOFSQZWCOJMDA-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.44
Rot. Bonds6

About 2-amino-N-butyl-N-ethyl-5-nitrobenzamide

2-amino-N-butyl-N-ethyl-5-nitrobenzamide (PubChem CID 62072954) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-N-butyl-N-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-butyl-N-ethyl-5-nitrobenzamide
PubChem CID62072954
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-amino-N-butyl-N-ethyl-5-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H19N3O3/c1-3-5-8-15(4-2)13(17)11-9-10(16(18)19)6-7-12(11)14/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyVCOFSQZWCOJMDA-UHFFFAOYSA-N
XLogP2.44
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.44
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-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N,N-diethyl-2-hexadecoxy-5-nitrobenzamide
CID 54545678
N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
CID 104784742
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
2-amino-N-ethyl-5-nitro-N-propylpyridine-3-carboxamide
CID 104585991
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037
2-amino-N-ethyl-5-methyl-N-propylbenzamide
CID 62511065

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-N-ethyl-5-nitrobenzamide?
The IUPAC name of 2-amino-N-butyl-N-ethyl-5-nitrobenzamide (CID 62072954) is 2-amino-N-butyl-N-ethyl-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-butyl-N-ethyl-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-butyl-N-ethyl-5-nitrobenzamide is CCCCN(CC)C(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-butyl-N-ethyl-5-nitrobenzamide?
The InChIKey is VCOFSQZWCOJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-5-8-15(4-2)13(17)11-9-10(16(18)19)6-7-12(11)14/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 2-amino-N-butyl-N-ethyl-5-nitrobenzamide?
2-amino-N-butyl-N-ethyl-5-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-N-ethyl-5-nitrobenzamide is sourced from PubChem (CID 62072954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).