2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol

C14H20N4O5 — CID 2842392

IUPAC2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO
InChIInChI=1S/C14H20N4O5/c19-8-5-15-11-9-13(16-6-3-1-2-4-7-16)14(18(22)23)10-12(11)17(20)21/h9-10,15,19H,1-8H2
InChIKeyDSRGSSHFKNEBGB-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.29
Rot. Bonds6

About 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol

2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol (PubChem CID 2842392) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol.

Molecular Properties

Compound Name2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol
PubChem CID2842392
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO
InChIInChI=1S/C14H20N4O5/c19-8-5-15-11-9-13(16-6-3-1-2-4-7-16)14(18(22)23)10-12(11)17(20)21/h9-10,15,19H,1-8H2
InChIKeyDSRGSSHFKNEBGB-UHFFFAOYSA-N
XLogP2.29
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

HC Blue 1
CID 17734
HC Blue 2
CID 36383
HC Red 3
CID 3465817
HC Yellow No. 2
CID 78637
HC Yellow 5
CID 3648504
HC Red 7
CID 5484089
2-((2-Amino-4-nitrophenyl)amino)-2-(hydroxymethyl)-1,3-propanediol
CID 5484182
N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine
CID 5488740
(2,4-Dinitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2853539
N2-(2,4-Dinitrophenyl)-N1,N1-diethyl-1,2-ethanediamine
CID 41793
(2,4-Dinitrophenyl)ethylenediamine
CID 168833
N,N'-Dimethyl-N-hydroxyethyl-3-nitro-p-phenylenediamine
CID 82470

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol?
The IUPAC name of 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol (CID 2842392) is 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol.
What is the SMILES notation for 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol?
The canonical SMILES for 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO.
What is the InChIKey of 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol?
The InChIKey is DSRGSSHFKNEBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c19-8-5-15-11-9-13(16-6-3-1-2-4-7-16)14(18(22)23)10-12(11)17(20)21/h9-10,15,19H,1-8H2.
What are the key properties of 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol?
2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol has a molecular weight of 324.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-yl)-2,4-dinitroanilino]ethanol is sourced from PubChem (CID 2842392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).