5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline

C13H19ClN4O2 — CID 115471810

IUPAC5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCNCC1
InChIInChI=1S/C13H19ClN4O2/c14-11-2-3-13(18(19)20)12(10-11)16-4-1-7-17-8-5-15-6-9-17/h2-3,10,15-16H,1,4-9H2
InChIKeySSVMWIXCMOHIQL-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.96
Rot. Bonds6

About 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline

5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline (PubChem CID 115471810) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
PubChem CID115471810
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCNCC1
InChIInChI=1S/C13H19ClN4O2/c14-11-2-3-13(18(19)20)12(10-11)16-4-1-7-17-8-5-15-6-9-17/h2-3,10,15-16H,1,4-9H2
InChIKeySSVMWIXCMOHIQL-UHFFFAOYSA-N
XLogP1.96
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
3-nitro-N-(3-piperazin-1-ylpropyl)pyridin-4-amine
CID 43443436
5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline
CID 114537549
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
5-bromo-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65343244
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
The IUPAC name of 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline (CID 115471810) is 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
The canonical SMILES for 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline is O=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCNCC1.
What is the InChIKey of 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
The InChIKey is SSVMWIXCMOHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c14-11-2-3-13(18(19)20)12(10-11)16-4-1-7-17-8-5-15-6-9-17/h2-3,10,15-16H,1,4-9H2.
What are the key properties of 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline?
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline has a molecular weight of 298.77 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline is sourced from PubChem (CID 115471810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).