2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile

C17H18N4 — CID 3319619

IUPAC2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCc2cccnc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C17H18N4/c1-17(2)7-14(15(9-18)10-19)6-16(8-17)21-12-13-4-3-5-20-11-13/h3-6,11,21H,7-8,12H2,1-2H3
InChIKeyUVKMQLSIXWKYTK-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.22
Rot. Bonds3

About 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 3319619) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID3319619
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCc2cccnc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C17H18N4/c1-17(2)7-14(15(9-18)10-19)6-16(8-17)21-12-13-4-3-5-20-11-13/h3-6,11,21H,7-8,12H2,1-2H3
InChIKeyUVKMQLSIXWKYTK-UHFFFAOYSA-N
XLogP3.22
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one
CID 2837108
2-methyl-3-(pyridin-3-ylmethylamino)propanenitrile
CID 43242702
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665
2-[(pyridin-3-ylmethylamino)methylidene]propanedinitrile
CID 17199659
5,5-dimethyl-N-(pyridin-3-ylmethyl)-1,4-dihydroimidazol-2-amine;hydroiodide
CID 117068680
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2,6-dichloro-N-(pyridin-3-ylmethyl)aniline
CID 913968
2-(pyridin-3-ylmethylamino)cycloheptane-1-carbonitrile
CID 55114369
1-(pyridin-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 28702750
2-(pyridin-3-ylmethylamino)pyridine-4-carbonitrile
CID 29036481
5-amino-6-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 114405316

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile (CID 3319619) is 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(NCc2cccnc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is UVKMQLSIXWKYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-17(2)7-14(15(9-18)10-19)6-16(8-17)21-12-13-4-3-5-20-11-13/h3-6,11,21H,7-8,12H2,1-2H3.
What are the key properties of 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 278.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 3319619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).