1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine

C14H22N4O2 — CID 106749914

IUPAC1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
SMILESCCN(c1ccc([N+](=O)[O-])c(N)c1)C1CCC(N)CC1
InChIInChI=1S/C14H22N4O2/c1-2-17(11-5-3-10(15)4-6-11)12-7-8-14(18(19)20)13(16)9-12/h7-11H,2-6,15-16H2,1H3
InChIKeyJBLBTMLBENNWNN-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.27
Rot. Bonds4

About 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine

1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine (PubChem CID 106749914) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
PubChem CID106749914
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
SMILESCCN(c1ccc([N+](=O)[O-])c(N)c1)C1CCC(N)CC1
InChIInChI=1S/C14H22N4O2/c1-2-17(11-5-3-10(15)4-6-11)12-7-8-14(18(19)20)13(16)9-12/h7-11H,2-6,15-16H2,1H3
InChIKeyJBLBTMLBENNWNN-UHFFFAOYSA-N
XLogP2.27
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.27
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

4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
CID 115556138
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
CID 66182840
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
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine (CID 106749914) is 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine is CCN(c1ccc([N+](=O)[O-])c(N)c1)C1CCC(N)CC1.
What is the InChIKey of 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine?
The InChIKey is JBLBTMLBENNWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-17(11-5-3-10(15)4-6-11)12-7-8-14(18(19)20)13(16)9-12/h7-11H,2-6,15-16H2,1H3.
What are the key properties of 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine?
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).