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

C15H18ClNO — CID 832306

IUPAC3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3
InChIKeyLEGBHXGPDYDBEO-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.33
Rot. Bonds2

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

3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 832306) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID832306
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Cl
InChIInChI=1S/C15H18ClNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3
InChIKeyLEGBHXGPDYDBEO-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Chloro-4-acetotoluidide
CID 23537
Pentanochlor
CID 16826
3-[(4-Chlorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 744723
2-Cyclohexen-1-one, 3-((2,3-dichlorophenyl)amino)-5,5-dimethyl-
CID 825621
3'-Chloro-P-propionotoluidide
CID 234745
N-(3-chloro-2-methylphenyl)-2,2-dimethylbutanamide
CID 884446
3-(3-Chloro-4-methylanilino)-1-phenylpropan-1-one
CID 888550
1-(3-Chloro-4-methylphenyl)-4,4-dimethylpiperidine-2,6-dione
CID 4580288
8-Chloro-2,2-dimethyl-1,3,4,10-tetrahydroacridin-9-one
CID 53362206
3-[(3-Chloro-4-fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 549249
3-[(3-Fluoro-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 723433
5,5-Dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
CID 975395

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 832306) is 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LEGBHXGPDYDBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-10-4-5-11(7-14(10)16)17-12-6-13(18)9-15(2,3)8-12/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 263.77 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 832306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).