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

C13H18ClN3O3 — CID 2870846

IUPAC2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O3/c14-12-10-11(17(18)19)2-3-13(12)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2
InChIKeyDIVMURZLONPZPK-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.38
Rot. Bonds6

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

2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline (PubChem CID 2870846) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
PubChem CID2870846
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O3/c14-12-10-11(17(18)19)2-3-13(12)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2
InChIKeyDIVMURZLONPZPK-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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Related Compounds

TS-011
CID 9816527
3-Chloro-4-morpholinoaniline
CID 108661
1-(2-Chloro-4-nitrophenyl)piperazine
CID 2771331
4-Chloro-5-morpholino-2-nitroaniline
CID 3779330
Morpholine, 4-(2-chloro-4-nitrophenyl)-
CID 108711
(5-Chloro-2-nitrophenyl)(3-morpholin-4-ylpropyl)amine
CID 4562974
2-Chloro-4-(morpholin-4-yl)aniline
CID 18549575
1-(2-Chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride
CID 2771392
2-chloro-N-(2-methyl-2-morpholin-4-ylpropyl)-4-nitroaniline
CID 4780687
4-(2-Chloro-6-nitrophenyl)morpholine
CID 2885594
Ethanol, 2-[[2-chloro-4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]-
CID 162537
N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
CID 1114483

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline (CID 2870846) is 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline?
The InChIKey is DIVMURZLONPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c14-12-10-11(17(18)19)2-3-13(12)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2.
What are the key properties of 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline?
2-chloro-N-(3-morpholin-4-ylpropyl)-4-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 2-chloro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline is sourced from PubChem (CID 2870846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).