4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine

C13H21N3O3 — CID 90811507

IUPAC4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-4-15(5-2)11-6-7-12(14-8-9-19-3)13(10-11)16(17)18/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyZUIGEKGSPRMFKU-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.50
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine

4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine (PubChem CID 90811507) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
PubChem CID90811507
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-4-15(5-2)11-6-7-12(14-8-9-19-3)13(10-11)16(17)18/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyZUIGEKGSPRMFKU-UHFFFAOYSA-N
XLogP2.50
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.50
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

4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine (CID 90811507) is 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine is CCN(CC)c1ccc(NCCOC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine?
The InChIKey is ZUIGEKGSPRMFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-15(5-2)11-6-7-12(14-8-9-19-3)13(10-11)16(17)18/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine?
4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(2-methoxyethyl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 90811507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).