5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one

C12H21NO — CID 68984896

IUPAC5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCCC1CC(=O)C=CC1(C)C
InChIInChI=1S/C12H21NO/c1-4-13-8-6-10-9-11(14)5-7-12(10,2)3/h5,7,10,13H,4,6,8-9H2,1-3H3
InChIKeyYASQDIXTHHDILE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.16
Rot. Bonds4

About 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one

5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 68984896) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID68984896
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCCC1CC(=O)C=CC1(C)C
InChIInChI=1S/C12H21NO/c1-4-13-8-6-10-9-11(14)5-7-12(10,2)3/h5,7,10,13H,4,6,8-9H2,1-3H3
InChIKeyYASQDIXTHHDILE-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-(n-propylamino)cyclohex-2-en-1-one
CID 143371
ST50979434
CID 319578
3-(Ethylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 280256
3-(Hexylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 319577
5,5-Dimethyl-3-i-butylamino-cyclohex-2-en-1-one
CID 144994
5,5-Dimethyl-3-(n-pentylamino)cyclohex-2-en-1-one
CID 144995
5,5-Dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one
CID 15555639
Hexahydro-8-isoquinolone
CID 129785867
5-[1-(Ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320065
6-(Diethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320134
5-[(Dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320188
5-(Ethylamino)-4,4-dimethylcyclohex-2-en-1-one
CID 18320196

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one (CID 68984896) is 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one is CCNCCC1CC(=O)C=CC1(C)C.
What is the InChIKey of 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is YASQDIXTHHDILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-13-8-6-10-9-11(14)5-7-12(10,2)3/h5,7,10,13H,4,6,8-9H2,1-3H3.
What are the key properties of 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 68984896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).