2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane

C14H28N2 — CID 177140859

IUPAC2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane
SMILESCC.CC1=C(C)CN(CC#N)CC1.CCC
InChIInChI=1S/C9H14N2.C3H8.C2H6/c1-8-3-5-11(6-4-10)7-9(8)2;1-3-2;1-2/h3,5-7H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyXSOLXNGOAMCWKN-UHFFFAOYSA-N
MW224.39 g/mol
LogP3.99
Rot. Bonds1

About 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane

2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane (PubChem CID 177140859) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane.

Molecular Properties

Compound Name2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane
PubChem CID177140859
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane
SMILESCC.CC1=C(C)CN(CC#N)CC1.CCC
InChIInChI=1S/C9H14N2.C3H8.C2H6/c1-8-3-5-11(6-4-10)7-9(8)2;1-3-2;1-2/h3,5-7H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyXSOLXNGOAMCWKN-UHFFFAOYSA-N
XLogP3.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane?
The IUPAC name of 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane (CID 177140859) is 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane.
What is the SMILES notation for 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane?
The canonical SMILES for 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane is CC.CC1=C(C)CN(CC#N)CC1.CCC.
What is the InChIKey of 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane?
The InChIKey is XSOLXNGOAMCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C3H8.C2H6/c1-8-3-5-11(6-4-10)7-9(8)2;1-3-2;1-2/h3,5-7H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane?
2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane has a molecular weight of 224.39 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)acetonitrile;ethane;propane is sourced from PubChem (CID 177140859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).