N-butan-2-yl-2-nitro-3-(propylamino)benzamide

C14H21N3O3 — CID 115548231

IUPACN-butan-2-yl-2-nitro-3-(propylamino)benzamide
SMILESCCCNc1cccc(C(=O)NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-9-15-12-8-6-7-11(13(12)17(19)20)14(18)16-10(3)5-2/h6-8,10,15H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyRUOUKXRKVICSNF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds7

About N-butan-2-yl-2-nitro-3-(propylamino)benzamide

N-butan-2-yl-2-nitro-3-(propylamino)benzamide (PubChem CID 115548231) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-butan-2-yl-2-nitro-3-(propylamino)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-nitro-3-(propylamino)benzamide
PubChem CID115548231
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-butan-2-yl-2-nitro-3-(propylamino)benzamide
SMILESCCCNc1cccc(C(=O)NC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-9-15-12-8-6-7-11(13(12)17(19)20)14(18)16-10(3)5-2/h6-8,10,15H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyRUOUKXRKVICSNF-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-hydrazinyl-2-nitrobenzamide
CID 115549428
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
N-(1-ethoxypropan-2-yl)-3-(ethylamino)-2-nitrobenzamide
CID 115548743
N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
CID 115548892
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
N-[1-(dimethylamino)propan-2-yl]-3-(methylamino)-2-nitrobenzamide
CID 82950772
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
2-nitro-3-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064701
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-nitro-3-(propylamino)benzamide?
The IUPAC name of N-butan-2-yl-2-nitro-3-(propylamino)benzamide (CID 115548231) is N-butan-2-yl-2-nitro-3-(propylamino)benzamide.
What is the SMILES notation for N-butan-2-yl-2-nitro-3-(propylamino)benzamide?
The canonical SMILES for N-butan-2-yl-2-nitro-3-(propylamino)benzamide is CCCNc1cccc(C(=O)NC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-2-nitro-3-(propylamino)benzamide?
The InChIKey is RUOUKXRKVICSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9-15-12-8-6-7-11(13(12)17(19)20)14(18)16-10(3)5-2/h6-8,10,15H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of N-butan-2-yl-2-nitro-3-(propylamino)benzamide?
N-butan-2-yl-2-nitro-3-(propylamino)benzamide has a molecular weight of 279.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-nitro-3-(propylamino)benzamide is sourced from PubChem (CID 115548231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).