1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine

C13H20N4O4 — CID 86695970

IUPAC1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
SMILESCCCCNc1cc([N+](=O)[O-])c(NCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-5-7-15-11-9-12(16(18)19)10(14-6-4-2)8-13(11)17(20)21/h8-9,14-15H,3-7H2,1-2H3
InChIKeyQKXWGUBRCMGAHG-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.54
Rot. Bonds9

About 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine

1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine (PubChem CID 86695970) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
PubChem CID86695970
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
SMILESCCCCNc1cc([N+](=O)[O-])c(NCCC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-3-5-7-15-11-9-12(16(18)19)10(14-6-4-2)8-13(11)17(20)21/h8-9,14-15H,3-7H2,1-2H3
InChIKeyQKXWGUBRCMGAHG-UHFFFAOYSA-N
XLogP3.54
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-methyl-2-nitro-N-octylaniline
CID 115568902
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
4-nitro-3-(propylamino)benzonitrile
CID 115763494
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine (CID 86695970) is 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine is CCCCNc1cc([N+](=O)[O-])c(NCCC)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine?
The InChIKey is QKXWGUBRCMGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-5-7-15-11-9-12(16(18)19)10(14-6-4-2)8-13(11)17(20)21/h8-9,14-15H,3-7H2,1-2H3.
What are the key properties of 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine?
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine has a molecular weight of 296.33 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 86695970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).