1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile

C15H19N3O3 — CID 79628804

IUPAC1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O3/c1-2-17-15(11-16)9-3-4-14(10-15)21-13-7-5-12(6-8-13)18(19)20/h5-8,14,17H,2-4,9-10H2,1H3
InChIKeyGABYZFUCTIKEOY-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.79
Rot. Bonds5

About 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile

1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile (PubChem CID 79628804) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
PubChem CID79628804
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O3/c1-2-17-15(11-16)9-3-4-14(10-15)21-13-7-5-12(6-8-13)18(19)20/h5-8,14,17H,2-4,9-10H2,1H3
InChIKeyGABYZFUCTIKEOY-UHFFFAOYSA-N
XLogP2.79
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 103589345
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
3-(3,5-dimethylphenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79649725
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
3-(3-ethoxyphenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79650285
1-(ethylamino)-3-quinolin-7-yloxycyclopentane-1-carbonitrile
CID 107314628
1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
CID 79626729
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile
CID 107718312
3-(3,4-dimethylcyclohexyl)oxy-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79636159

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile (CID 79628804) is 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile?
The InChIKey is GABYZFUCTIKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-17-15(11-16)9-3-4-14(10-15)21-13-7-5-12(6-8-13)18(19)20/h5-8,14,17H,2-4,9-10H2,1H3.
What are the key properties of 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile?
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79628804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).