5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline

C13H18ClN3O3 — CID 4562974

IUPAC5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCOCC1
InChIInChI=1S/C13H18ClN3O3/c14-11-2-3-13(17(18)19)12(10-11)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2
InChIKeyFISTVZNJYFHDCC-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.38
Rot. Bonds6

About 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline

5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline (PubChem CID 4562974) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
PubChem CID4562974
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCOCC1
InChIInChI=1S/C13H18ClN3O3/c14-11-2-3-13(17(18)19)12(10-11)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2
InChIKeyFISTVZNJYFHDCC-UHFFFAOYSA-N
XLogP2.38
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline (CID 4562974) is 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1NCCCN1CCOCC1.
What is the InChIKey of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The InChIKey is FISTVZNJYFHDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c14-11-2-3-13(17(18)19)12(10-11)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2.
What are the key properties of 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline has a molecular weight of 299.76 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline is sourced from PubChem (CID 4562974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).