3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile

C12H20N2O — CID 71868932

IUPAC3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)C1C=CCCC1
InChIInChI=1S/C12H20N2O/c1-15-11-10-14(9-5-8-13)12-6-3-2-4-7-12/h3,6,12H,2,4-5,7,9-11H2,1H3
InChIKeyWTCLKHKHLCSEFB-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.96
Rot. Bonds6

About 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile

3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile (PubChem CID 71868932) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile
PubChem CID71868932
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)C1C=CCCC1
InChIInChI=1S/C12H20N2O/c1-15-11-10-14(9-5-8-13)12-6-3-2-4-7-12/h3,6,12H,2,4-5,7,9-11H2,1H3
InChIKeyWTCLKHKHLCSEFB-UHFFFAOYSA-N
XLogP1.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile (CID 71868932) is 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)C1C=CCCC1.
What is the InChIKey of 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile?
The InChIKey is WTCLKHKHLCSEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-15-11-10-14(9-5-8-13)12-6-3-2-4-7-12/h3,6,12H,2,4-5,7,9-11H2,1H3.
What are the key properties of 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile?
3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile has a molecular weight of 208.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 71868932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).