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

C11H17NO — CID 18320078

IUPAC4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CNC)=CC1=O
InChIInChI=1S/C11H17NO/c1-8-6-11(2,3)9(7-12-4)5-10(8)13/h5,12H,1,6-7H2,2-4H3
InChIKeyWJKSYXBRCKDUBR-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.69
Rot. Bonds2

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

4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320078) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
PubChem CID18320078
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CNC)=CC1=O
InChIInChI=1S/C11H17NO/c1-8-6-11(2,3)9(7-12-4)5-10(8)13/h5,12H,1,6-7H2,2-4H3
InChIKeyWJKSYXBRCKDUBR-UHFFFAOYSA-N
XLogP1.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.69
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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Related Compounds

(4S)-3,5,5-trimethyl-4-[(3S)-3-(methylamino)but-1-enyl]cyclohex-2-en-1-one
CID 123478477
3-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)methyl]amino}propanenitrile
CID 71430585
4-tert-butyl-N-methylcyclohexene-1-carboxamide
CID 13524257
1,5,7-Trimethyl-3-azabicyclo[3.3.1]non-7-en-6-one
CID 15147429
N-methyl-4-prop-1-en-2-ylcyclohexene-1-carboxamide
CID 10442283
4,4-Dimethyl-2-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320046
4,4-Dimethyl-3-(methylaminomethyl)cyclohex-2-en-1-one
CID 18320053
3-[(Dimethylamino)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 18320057
3-(Aminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320073
2-[(Dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320088
3-[(Dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320131
4,4-Dimethyl-2-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one
CID 18320155

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one (CID 18320078) is 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(CNC)=CC1=O.
What is the InChIKey of 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one?
The InChIKey is WJKSYXBRCKDUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-6-11(2,3)9(7-12-4)5-10(8)13/h5,12H,1,6-7H2,2-4H3.
What are the key properties of 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one?
4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylaminomethyl)-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).