3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C15H23N3O2 — CID 80803315

IUPAC3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCC1CCC(Nc2cc(NC)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O2/c1-3-11-4-6-12(7-5-11)17-14-8-13(16-2)9-15(10-14)18(19)20/h8-12,16-17H,3-7H2,1-2H3
InChIKeyXLFJRCRPYPDDBK-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.02
Rot. Bonds5

About 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80803315) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80803315
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCC1CCC(Nc2cc(NC)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O2/c1-3-11-4-6-12(7-5-11)17-14-8-13(16-2)9-15(10-14)18(19)20/h8-12,16-17H,3-7H2,1-2H3
InChIKeyXLFJRCRPYPDDBK-UHFFFAOYSA-N
XLogP4.02
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.02
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

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80826908
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
N-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
3-(cyclopropylmethoxy)-N-methyl-5-nitroaniline
CID 80867585
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
3-[[3-(methylamino)-5-nitroanilino]methyl]cyclopentan-1-ol
CID 106138042
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
N-(3-hydrazinyl-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 80901769
4-ethyl-N-(4-ethyl-3-nitrophenyl)cycloheptan-1-amine
CID 65083573
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80803315) is 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CCC1CCC(Nc2cc(NC)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is XLFJRCRPYPDDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-11-4-6-12(7-5-11)17-14-8-13(16-2)9-15(10-14)18(19)20/h8-12,16-17H,3-7H2,1-2H3.
What are the key properties of 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 277.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80803315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).