3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one

C15H20N2O — CID 651745

IUPAC3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1
InChIInChI=1S/C15H20N2O/c1-10-4-5-14(13(16)6-10)17-11-7-12(18)9-15(2,3)8-11/h4-7,17H,8-9,16H2,1-3H3
InChIKeyWKZPUKHFQXSMLK-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.26
Rot. Bonds2

About 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 651745) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID651745
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1
InChIInChI=1S/C15H20N2O/c1-10-4-5-14(13(16)6-10)17-11-7-12(18)9-15(2,3)8-11/h4-7,17H,8-9,16H2,1-3H3
InChIKeyWKZPUKHFQXSMLK-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one
CID 205896
3-[(2-Aminophenyl)amino]-5-[4-(dimethylamino)phenyl]cyclohex-2-en-1-one
CID 590400
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
CID 614722
2-[(5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl)amino]benzonitrile hydrochloride
CID 2828937
3-[(3-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 740793
2-Cyclohexen-1-one, 3-((2-fluorophenyl)amino)-5,5-dimethyl-
CID 685191
Benzonitrile, 2-((5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino)-
CID 785088
3-(3,4-Dimethylanilino)cyclohex-2-en-1-one
CID 888694
3-[(3-Fluoro-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 723433
3-(2,3-Dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 825507
5,5-Dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
CID 975395
3-((2-Aminophenyl)amino)-5,5-dimethylcyclohex-2-enone
CID 2831217

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 651745) is 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WKZPUKHFQXSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10-4-5-14(13(16)6-10)17-11-7-12(18)9-15(2,3)8-11/h4-7,17H,8-9,16H2,1-3H3.
What are the key properties of 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 244.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 651745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).