1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine

C16H25N3O2 — CID 80826908

IUPAC1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NC2CCCC(CC)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-3-12-6-5-7-13(8-12)18-15-9-14(17-4-2)10-16(11-15)19(20)21/h9-13,17-18H,3-8H2,1-2H3
InChIKeyQRZAGVGEYFKZAD-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.41
Rot. Bonds6

About 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80826908) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
PubChem CID80826908
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NC2CCCC(CC)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-3-12-6-5-7-13(8-12)18-15-9-14(17-4-2)10-16(11-15)19(20)21/h9-13,17-18H,3-8H2,1-2H3
InChIKeyQRZAGVGEYFKZAD-UHFFFAOYSA-N
XLogP4.41
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80803315
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80801597
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
N-(3-ethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115507980
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine (CID 80826908) is 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine is CCNc1cc(NC2CCCC(CC)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is QRZAGVGEYFKZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-12-6-5-7-13(8-12)18-15-9-14(17-4-2)10-16(11-15)19(20)21/h9-13,17-18H,3-8H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 291.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80826908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).