2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile

C13H22N2 — CID 176632866

IUPAC2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile
SMILESCC(C)C1=CC(CC#N)N(C(C)C)CC1
InChIInChI=1S/C13H22N2/c1-10(2)12-6-8-15(11(3)4)13(9-12)5-7-14/h9-11,13H,5-6,8H2,1-4H3
InChIKeyVNROALKPENFNII-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.97
Rot. Bonds3

About 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile

2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile (PubChem CID 176632866) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile
PubChem CID176632866
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile
SMILESCC(C)C1=CC(CC#N)N(C(C)C)CC1
InChIInChI=1S/C13H22N2/c1-10(2)12-6-8-15(11(3)4)13(9-12)5-7-14/h9-11,13H,5-6,8H2,1-4H3
InChIKeyVNROALKPENFNII-UHFFFAOYSA-N
XLogP2.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Dipropylamino-cyclohex-1-enecarbonitrile
CID 10420539
3-Ethyl-1-methyl-1,2,5,6-tetrahydro-2-pyridinecarbonitrile
CID 11829628
2-(5-fluoro-1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
CID 166157512
1,4-dimethyl-3,6-dihydro-2H-pyridine-2-carbonitrile;hydrochloride
CID 13070746
2-[1-[(E)-3-fluoropent-3-en-2-yl]piperidin-4-yl]acetonitrile
CID 142851341
5-(cyanomethyl)-1-methyl-3,6-dihydro-2H-pyridine-6-carbonitrile
CID 10329580
5-ethyl-1,2-dimethyl-3,6-dihydro-2H-pyridine-6-carbonitrile
CID 12581459
5-Ethyl-1-methyl-6-propan-2-yl-2,3-dihydropyridine-6-carbonitrile
CID 12581473
5-Ethyl-1,6-dimethyl-2,3-dihydropyridine-6-carbonitrile
CID 12581487
3-Ethyl-5,6-dihydro-alpha-methyl-1(2H)-pyridineacetonitrile
CID 12957468
5-ethyl-1-methyl-3,6-dihydro-2H-pyridine-2-carbonitrile
CID 13499504
(1S,2S,6R)-6-(dimethylamino)-3,3-dimethylcyclohex-4-ene-1,2-dicarbonitrile
CID 21603121

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile?
The IUPAC name of 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile (CID 176632866) is 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile.
What is the SMILES notation for 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile?
The canonical SMILES for 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile is CC(C)C1=CC(CC#N)N(C(C)C)CC1.
What is the InChIKey of 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile?
The InChIKey is VNROALKPENFNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(2)12-6-8-15(11(3)4)13(9-12)5-7-14/h9-11,13H,5-6,8H2,1-4H3.
What are the key properties of 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile?
2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile has a molecular weight of 206.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridin-6-yl]acetonitrile is sourced from PubChem (CID 176632866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).