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

C12H21NO — CID 18320250

IUPAC2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCCC1=CC(C)(C)CCC1=O
InChIInChI=1S/C12H21NO/c1-4-13-8-6-10-9-12(2,3)7-5-11(10)14/h9,13H,4-8H2,1-3H3
InChIKeyRTFTWMZRVHUQCT-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds4

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

2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320250) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320250
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCCC1=CC(C)(C)CCC1=O
InChIInChI=1S/C12H21NO/c1-4-13-8-6-10-9-12(2,3)7-5-11(10)14/h9,13H,4-8H2,1-3H3
InChIKeyRTFTWMZRVHUQCT-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

1,5,7-Trimethyl-3-azabicyclo[3.3.1]non-7-en-6-one
CID 15147429
3-(Ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320040
4,4-Dimethyl-6-methylidene-3-(propylamino)cyclohex-2-en-1-one
CID 18320043
4,4-Dimethyl-2-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320046
4,4-Dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320053
4,4-Dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320078
4,4-Dimethyl-2-(1-piperazin-2-ylethyl)cyclohex-2-en-1-one
CID 18320080
4,4-Dimethyl-2-piperazin-2-ylcyclohex-2-en-1-one
CID 18320082
4,4-Dimethyl-2-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320155
4,4-Dimethyl-6-methylidene-5-(propylamino)cyclohex-2-en-1-one
CID 18320186
2-(Ethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320190
4,4-Dimethyl-6-methylidene-2-piperazin-2-ylcyclohex-2-en-1-one
CID 18320195

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one (CID 18320250) is 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one is CCNCCC1=CC(C)(C)CCC1=O.
What is the InChIKey of 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is RTFTWMZRVHUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-13-8-6-10-9-12(2,3)7-5-11(10)14/h9,13H,4-8H2,1-3H3.
What are the key properties of 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one?
2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethyl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).