3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C12H19NO — CID 18320396

IUPAC3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CNCC)=CC1=O
InChIInChI=1S/C12H19NO/c1-5-13-8-10-6-11(14)9(2)7-12(10,3)4/h6,13H,2,5,7-8H2,1,3-4H3
InChIKeyZQLKBAFFPGAPJF-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.08
Rot. Bonds3

About 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320396) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320396
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CNCC)=CC1=O
InChIInChI=1S/C12H19NO/c1-5-13-8-10-6-11(14)9(2)7-12(10,3)4/h6,13H,2,5,7-8H2,1,3-4H3
InChIKeyZQLKBAFFPGAPJF-UHFFFAOYSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320396) is 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(CNCC)=CC1=O.
What is the InChIKey of 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is ZQLKBAFFPGAPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-13-8-10-6-11(14)9(2)7-12(10,3)4/h6,13H,2,5,7-8H2,1,3-4H3.
What are the key properties of 3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.08, 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-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).