5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline

C13H18ClN3O3 — CID 115556156

IUPAC5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)CC1CNCCO1
InChIInChI=1S/C13H18ClN3O3/c1-9-5-13(17(18)19)11(14)6-12(9)16(2)8-10-7-15-3-4-20-10/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyXTQWGTVUNXRCCV-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.98
Rot. Bonds4

About 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline

5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline (PubChem CID 115556156) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline
PubChem CID115556156
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)CC1CNCCO1
InChIInChI=1S/C13H18ClN3O3/c1-9-5-13(17(18)19)11(14)6-12(9)16(2)8-10-7-15-3-4-20-10/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyXTQWGTVUNXRCCV-UHFFFAOYSA-N
XLogP1.98
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 116739579
N,2-dimethyl-N-(morpholin-2-ylmethyl)-6-nitroaniline
CID 115553948
N,6-dimethyl-N-(morpholin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 115237589
N-methyl-N-(morpholin-2-ylmethyl)-2-nitropyridin-3-amine
CID 104540927
N,2-dimethyl-N-(morpholin-2-ylmethyl)-5-propan-2-ylaniline
CID 115237568
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
CID 115555471
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
5-chloro-N-(morpholin-2-ylmethyl)-4-nitrothiophene-2-sulfonamide
CID 115323938
4-methyl-N-(morpholin-2-ylmethyl)-5-nitropyridin-2-amine
CID 115324081
3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
CID 115556271
2-chloro-5-fluoro-N,4-dimethyl-N-(morpholin-2-ylmethyl)benzamide
CID 117045049

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline?
The IUPAC name of 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline (CID 115556156) is 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline?
The canonical SMILES for 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1N(C)CC1CNCCO1.
What is the InChIKey of 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline?
The InChIKey is XTQWGTVUNXRCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-9-5-13(17(18)19)11(14)6-12(9)16(2)8-10-7-15-3-4-20-10/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline?
5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline has a molecular weight of 299.76 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 115556156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).