3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C12H19NO — CID 18320131

IUPAC3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CN(C)C)=CC1=O
InChIInChI=1S/C12H19NO/c1-9-7-12(2,3)10(6-11(9)14)8-13(4)5/h6H,1,7-8H2,2-5H3
InChIKeyFGJNEJWWVYHZIP-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.03
Rot. Bonds2

About 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 18320131) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID18320131
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(CN(C)C)=CC1=O
InChIInChI=1S/C12H19NO/c1-9-7-12(2,3)10(6-11(9)14)8-13(4)5/h6H,1,7-8H2,2-5H3
InChIKeyFGJNEJWWVYHZIP-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-1-one
CID 15598809
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pentan-1-one
CID 21757406
2,2-dimethyl-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one
CID 21757433
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one
CID 21757449
(5E)-2-[(dimethylamino)methyl]-5-heptylidenecyclopentan-1-one;hydrochloride
CID 5387764
(5E)-2-[(dimethylamino)methyl]-5-hexylidenecyclopentan-1-one
CID 5467295
1-Cyclohex-1-en-1-yl-3-(dimethylamino)propan-1-one
CID 12219677
(5Z)-2-[(dimethylamino)methyl]-5-pentylidene-cyclopentanone;hydrochloride
CID 5387763
(5E)-2-[(dimethylamino)methyl]-2-methyl-5-pentylidenecyclopentan-1-one;hydrochloride
CID 54605002
6-(Dimethylaminomethyl)-3,5,5-trimethylcyclo-hex-2-en-1-one hydrochloride
CID 129747816
2-(Dimethylaminomethyl)-3,5,5-trimethylcyclo-hex-2-en-1-one hydrochloride
CID 129747972
3,5,5-Trimethyl-6-(piperidinomethyl)cyclohex-2-en-1-one hydrochloride
CID 129748115

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 18320131) is 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(CN(C)C)=CC1=O.
What is the InChIKey of 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is FGJNEJWWVYHZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-7-12(2,3)10(6-11(9)14)8-13(4)5/h6H,1,7-8H2,2-5H3.
What are the key properties of 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 18320131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).