3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile

C13H24N2OS — CID 79636236

IUPAC3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(SCCOC)C1
InChIInChI=1S/C13H24N2OS/c1-3-7-15-13(11-14)6-4-5-12(10-13)17-9-8-16-2/h12,15H,3-10H2,1-2H3
InChIKeyNWYGTUMHJOGLJV-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.57
Rot. Bonds7

About 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile

3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79636236) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79636236
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(SCCOC)C1
InChIInChI=1S/C13H24N2OS/c1-3-7-15-13(11-14)6-4-5-12(10-13)17-9-8-16-2/h12,15H,3-10H2,1-2H3
InChIKeyNWYGTUMHJOGLJV-UHFFFAOYSA-N
XLogP2.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.57
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

1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
CID 79636237
3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636241
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79628124
3-(1-methoxypropan-2-yloxy)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79637001
3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79628582
1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
CID 79636245
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
3-(2-methylfuran-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 107781749
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile (CID 79636236) is 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(SCCOC)C1.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is NWYGTUMHJOGLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-3-7-15-13(11-14)6-4-5-12(10-13)17-9-8-16-2/h12,15H,3-10H2,1-2H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile?
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 256.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).