4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine

C15H23N3O2 — CID 79112418

IUPAC4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
SMILESCCN(c1ccc([N+](=O)[O-])c(C)c1)C1CCC(N)CC1
InChIInChI=1S/C15H23N3O2/c1-3-17(13-6-4-12(16)5-7-13)14-8-9-15(18(19)20)11(2)10-14/h8-10,12-13H,3-7,16H2,1-2H3
InChIKeyVTZDGLXMNUGHII-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.00
Rot. Bonds4

About 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine

4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine (PubChem CID 79112418) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
PubChem CID79112418
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
SMILESCCN(c1ccc([N+](=O)[O-])c(C)c1)C1CCC(N)CC1
InChIInChI=1S/C15H23N3O2/c1-3-17(13-6-4-12(16)5-7-13)14-8-9-15(18(19)20)11(2)10-14/h8-10,12-13H,3-7,16H2,1-2H3
InChIKeyVTZDGLXMNUGHII-UHFFFAOYSA-N
XLogP3.00
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
CID 66182840
2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
CID 102675216
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
CID 115556138
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79110649
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637
4-N-ethyl-4-N-(2-fluoro-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79111478
5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404768
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
4-N-cyclopentyl-4-N-ethyl-2-methylbenzene-1,4-diamine
CID 43540845

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine (CID 79112418) is 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine is CCN(c1ccc([N+](=O)[O-])c(C)c1)C1CCC(N)CC1.
What is the InChIKey of 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
The InChIKey is VTZDGLXMNUGHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-17(13-6-4-12(16)5-7-13)14-8-9-15(18(19)20)11(2)10-14/h8-10,12-13H,3-7,16H2,1-2H3.
What are the key properties of 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79112418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).