5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one

C17H23NO — CID 975395

IUPAC5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
SMILESCC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H23NO/c1-12(2)13-5-7-14(8-6-13)18-15-9-16(19)11-17(3,4)10-15/h5-9,12,18H,10-11H2,1-4H3
InChIKeyLMXARVLWRNTTDS-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.49
Rot. Bonds3

About 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one

5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one (PubChem CID 975395) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
PubChem CID975395
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
SMILESCC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H23NO/c1-12(2)13-5-7-14(8-6-13)18-15-9-16(19)11-17(3,4)10-15/h5-9,12,18H,10-11H2,1-4H3
InChIKeyLMXARVLWRNTTDS-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one (CID 975395) is 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one is CC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one?
The InChIKey is LMXARVLWRNTTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-12(2)13-5-7-14(8-6-13)18-15-9-16(19)11-17(3,4)10-15/h5-9,12,18H,10-11H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 975395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).