1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine

C15H23N3O3 — CID 106749518

IUPAC1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine
SMILESCCC1(CC)CC(Nc2ccc([N+](=O)[O-])c(N)c2)CCO1
InChIInChI=1S/C15H23N3O3/c1-3-15(4-2)10-12(7-8-21-15)17-11-5-6-14(18(19)20)13(16)9-11/h5-6,9,12,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyNLDZBHFSOHNTEA-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.33
Rot. Bonds5

About 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine

1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine (PubChem CID 106749518) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine
PubChem CID106749518
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine
SMILESCCC1(CC)CC(Nc2ccc([N+](=O)[O-])c(N)c2)CCO1
InChIInChI=1S/C15H23N3O3/c1-3-15(4-2)10-12(7-8-21-15)17-11-5-6-14(18(19)20)13(16)9-11/h5-6,9,12,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyNLDZBHFSOHNTEA-UHFFFAOYSA-N
XLogP3.33
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 83027822
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,2-diamine
CID 83035182
1-[2-amino-5-[(2,2-diethyloxan-4-yl)amino]phenyl]ethanone
CID 104613073
6-chloro-N-(2,2-diethyloxan-4-yl)-4-nitropyridin-2-amine
CID 103889061
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
N-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine
CID 104836068
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
CID 83027025
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
CID 83027430
ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
CID 133377852
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
6-N-(2,2-diethyloxan-4-yl)pyridine-2,3,6-triamine
CID 83026937
2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
CID 115912407

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine (CID 106749518) is 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine is CCC1(CC)CC(Nc2ccc([N+](=O)[O-])c(N)c2)CCO1.
What is the InChIKey of 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine?
The InChIKey is NLDZBHFSOHNTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-15(4-2)10-12(7-8-21-15)17-11-5-6-14(18(19)20)13(16)9-11/h5-6,9,12,17H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine?
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine has a molecular weight of 293.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).