5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one

C14H18N2O — CID 2837108

IUPAC5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2cccnc2)C1
InChIInChI=1S/C14H18N2O/c1-14(2)7-12(6-13(17)8-14)16-10-11-4-3-5-15-9-11/h3-6,9,16H,7-8,10H2,1-2H3
InChIKeyYBOJFGVTLDFSGF-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.44
Rot. Bonds3

About 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one (PubChem CID 2837108) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one
PubChem CID2837108
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2cccnc2)C1
InChIInChI=1S/C14H18N2O/c1-14(2)7-12(6-13(17)8-14)16-10-11-4-3-5-15-9-11/h3-6,9,16H,7-8,10H2,1-2H3
InChIKeyYBOJFGVTLDFSGF-UHFFFAOYSA-N
XLogP2.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-ylidene]propanedinitrile
CID 3319619
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
5,5-dimethyl-N-(pyridin-3-ylmethyl)-1,4-dihydroimidazol-2-amine;hydroiodide
CID 117068680
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665
N-[(1-methylcyclopentyl)methyl]-1-pyridin-3-ylmethanamine
CID 63822892
3,3-dimethyl-1-[3-(pyridin-3-ylmethylamino)propyl]pyrrolidine-2,5-dione
CID 65297533
6-(pyridin-3-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
CID 43410705
2-methyl-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 75356077
5-amino-6-(pyridin-3-ylmethylamino)-1,3-dihydroindol-2-one
CID 43451711
N-iodo-1-pyridin-3-ylmethanamine
CID 89297492
5-chloro-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136973831
5-bromo-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 63873980

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one (CID 2837108) is 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2cccnc2)C1.
What is the InChIKey of 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one?
The InChIKey is YBOJFGVTLDFSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)7-12(6-13(17)8-14)16-10-11-4-3-5-15-9-11/h3-6,9,16H,7-8,10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(pyridin-3-ylmethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 2837108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).