3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C15H28N2O3 — CID 104564889

IUPAC3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCOCCOCCOC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C15H28N2O3/c1-13(2)17-15(12-16)6-4-5-14(11-15)20-10-9-19-8-7-18-3/h13-14,17H,4-11H2,1-3H3
InChIKeyNURJAZQJNNMOEV-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.87
Rot. Bonds9

About 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 104564889) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID104564889
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCOCCOCCOC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C15H28N2O3/c1-13(2)17-15(12-16)6-4-5-14(11-15)20-10-9-19-8-7-18-3/h13-14,17H,4-11H2,1-3H3
InChIKeyNURJAZQJNNMOEV-UHFFFAOYSA-N
XLogP1.87
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625682
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638882
3-(2-ethoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625305
1-(cyclopropylamino)-3-[2-(2-methoxyethoxy)ethoxy]cyclohexane-1-carbonitrile
CID 104564891
1-(ethylamino)-3-[2-(3-methoxypropoxy)ethoxy]cyclohexane-1-carbonitrile
CID 103179797
3-(1-methoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79637079
1-(ethylamino)-3-[2-(2-methylpropoxy)ethoxy]cyclohexane-1-carbonitrile
CID 106448783
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 112588934
1-(cyclopropylamino)-3-(3-methoxypropoxy)cyclohexane-1-carbonitrile
CID 79625448
3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639620
3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 103489745
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 104564889) is 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is COCCOCCOC1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is NURJAZQJNNMOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-13(2)17-15(12-16)6-4-5-14(11-15)20-10-9-19-8-7-18-3/h13-14,17H,4-11H2,1-3H3.
What are the key properties of 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 284.40 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 104564889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).