2,4-diamino-N-butyl-5-nitrobenzamide

C11H16N4O3 — CID 12792126

IUPAC2,4-diamino-N-butyl-5-nitrobenzamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])c(N)cc1N
InChIInChI=1S/C11H16N4O3/c1-2-3-4-14-11(16)7-5-10(15(17)18)9(13)6-8(7)12/h5-6H,2-4,12-13H2,1H3,(H,14,16)
InChIKeyFDMUFVLGCHCEDH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.29
Rot. Bonds5

About 2,4-diamino-N-butyl-5-nitrobenzamide

2,4-diamino-N-butyl-5-nitrobenzamide (PubChem CID 12792126) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,4-diamino-N-butyl-5-nitrobenzamide.

Molecular Properties

Compound Name2,4-diamino-N-butyl-5-nitrobenzamide
PubChem CID12792126
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2,4-diamino-N-butyl-5-nitrobenzamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])c(N)cc1N
InChIInChI=1S/C11H16N4O3/c1-2-3-4-14-11(16)7-5-10(15(17)18)9(13)6-8(7)12/h5-6H,2-4,12-13H2,1H3,(H,14,16)
InChIKeyFDMUFVLGCHCEDH-UHFFFAOYSA-N
XLogP1.29
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-amino-3-nitro-N-octylbenzamide
CID 115936915
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
5-amino-4-nitro-N-pentylpyridine-3-carboxamide
CID 67636473
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-butyl-5-nitrobenzamide?
The IUPAC name of 2,4-diamino-N-butyl-5-nitrobenzamide (CID 12792126) is 2,4-diamino-N-butyl-5-nitrobenzamide.
What is the SMILES notation for 2,4-diamino-N-butyl-5-nitrobenzamide?
The canonical SMILES for 2,4-diamino-N-butyl-5-nitrobenzamide is CCCCNC(=O)c1cc([N+](=O)[O-])c(N)cc1N.
What is the InChIKey of 2,4-diamino-N-butyl-5-nitrobenzamide?
The InChIKey is FDMUFVLGCHCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-3-4-14-11(16)7-5-10(15(17)18)9(13)6-8(7)12/h5-6H,2-4,12-13H2,1H3,(H,14,16).
What are the key properties of 2,4-diamino-N-butyl-5-nitrobenzamide?
2,4-diamino-N-butyl-5-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-butyl-5-nitrobenzamide is sourced from PubChem (CID 12792126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).