3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one

C11H19NO — CID 18320420

IUPAC3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H19NO/c1-4-12-8-9-7-10(13)5-6-11(9,2)3/h7,12H,4-6,8H2,1-3H3
InChIKeySGIMPKBKYZKQDO-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds3

About 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one

3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320420) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320420
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCC1=CC(=O)CCC1(C)C
InChIInChI=1S/C11H19NO/c1-4-12-8-9-7-10(13)5-6-11(9,2)3/h7,12H,4-6,8H2,1-3H3
InChIKeySGIMPKBKYZKQDO-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-(n-pentylamino)cyclohex-2-en-1-one
CID 144995
5,5-Dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-one
CID 15555639
(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one
CID 123478477
2,3,7,7a-Tetrahydro-1h-isoindol-5(6h)-one
CID 133188431
5,6-Dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione
CID 168665463
3-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)methyl]amino}propanenitrile
CID 71430585
3-Methyl-1-azaspiro[5.5]undec-3-en-5-one
CID 5200370
4,4-dimethyl-N-propylcyclopentene-1-carboxamide
CID 21726910

Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320420) is 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one is CCNCC1=CC(=O)CCC1(C)C.
What is the InChIKey of 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is SGIMPKBKYZKQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-12-8-9-7-10(13)5-6-11(9,2)3/h7,12H,4-6,8H2,1-3H3.
What are the key properties of 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).