3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one

C16H21NO — CID 825507

IUPAC3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C
InChIInChI=1S/C16H21NO/c1-11-6-5-7-15(12(11)2)17-13-8-14(18)10-16(3,4)9-13/h5-8,17H,9-10H2,1-4H3
InChIKeyCCPOCBAXQTWAJV-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.99
Rot. Bonds2

About 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 825507) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID825507
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C
InChIInChI=1S/C16H21NO/c1-11-6-5-7-15(12(11)2)17-13-8-14(18)10-16(3,4)9-13/h5-8,17H,9-10H2,1-4H3
InChIKeyCCPOCBAXQTWAJV-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 825507) is 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one is Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CCPOCBAXQTWAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11-6-5-7-15(12(11)2)17-13-8-14(18)10-16(3,4)9-13/h5-8,17H,9-10H2,1-4H3.
What are the key properties of 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 825507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).