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

C11H19NO — CID 18320231

IUPAC2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCC1=CC(C)(C)CCC1=O
InChIInChI=1S/C11H19NO/c1-4-12-8-9-7-11(2,3)6-5-10(9)13/h7,12H,4-6,8H2,1-3H3
InChIKeyGJQQPMBMHFEGIE-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds3

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

2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 18320231) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID18320231
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCCNCC1=CC(C)(C)CCC1=O
InChIInChI=1S/C11H19NO/c1-4-12-8-9-7-11(2,3)6-5-10(9)13/h7,12H,4-6,8H2,1-3H3
InChIKeyGJQQPMBMHFEGIE-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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Frequently Asked Questions

What is the IUPAC name of 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one (CID 18320231) is 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one is CCNCC1=CC(C)(C)CCC1=O.
What is the InChIKey of 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is GJQQPMBMHFEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-12-8-9-7-11(2,3)6-5-10(9)13/h7,12H,4-6,8H2,1-3H3.
What are the key properties of 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one?
2-(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 2-(ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 18320231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).