3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C13H24N2O2 — CID 79625682

IUPAC3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCOCCOC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C13H24N2O2/c1-11(2)15-13(10-14)6-4-5-12(9-13)17-8-7-16-3/h11-12,15H,4-9H2,1-3H3
InChIKeyFLMKQJPWQUGHQW-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.85
Rot. Bonds6

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

3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79625682) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79625682
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCOCCOC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C13H24N2O2/c1-11(2)15-13(10-14)6-4-5-12(9-13)17-8-7-16-3/h11-12,15H,4-9H2,1-3H3
InChIKeyFLMKQJPWQUGHQW-UHFFFAOYSA-N
XLogP1.85
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 104564889
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638882
3-(2-ethoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625305
3-(1-methoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79637079
1-(cyclopropylamino)-3-[2-(2-methoxyethoxy)ethoxy]cyclohexane-1-carbonitrile
CID 104564891
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 112588934
1-(ethylamino)-3-[2-(3-methoxypropoxy)ethoxy]cyclohexane-1-carbonitrile
CID 103179797
1-(cyclopropylamino)-3-(3-methoxypropoxy)cyclohexane-1-carbonitrile
CID 79625448
3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639620
1-(ethylamino)-3-[2-(2-methylpropoxy)ethoxy]cyclohexane-1-carbonitrile
CID 106448783
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile
CID 82789002

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79625682) is 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is COCCOC1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is FLMKQJPWQUGHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(2)15-13(10-14)6-4-5-12(9-13)17-8-7-16-3/h11-12,15H,4-9H2,1-3H3.
What are the key properties of 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 240.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).