4-anilino-5,5-dimethylcyclohex-2-en-1-one

C14H17NO — CID 102226489

IUPAC4-anilino-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=CC1Nc1ccccc1
InChIInChI=1S/C14H17NO/c1-14(2)10-12(16)8-9-13(14)15-11-6-4-3-5-7-11/h3-9,13,15H,10H2,1-2H3
InChIKeyKPKBVPBVYDPIRY-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.02
Rot. Bonds2

About 4-anilino-5,5-dimethylcyclohex-2-en-1-one

4-anilino-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 102226489) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-anilino-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-anilino-5,5-dimethylcyclohex-2-en-1-one
PubChem CID102226489
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-anilino-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=CC1Nc1ccccc1
InChIInChI=1S/C14H17NO/c1-14(2)10-12(16)8-9-13(14)15-11-6-4-3-5-7-11/h3-9,13,15H,10H2,1-2H3
InChIKeyKPKBVPBVYDPIRY-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-anilino-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-anilino-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-anilino-5,5-dimethylcyclohex-2-en-1-one (CID 102226489) is 4-anilino-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-anilino-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-anilino-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=CC1Nc1ccccc1.
What is the InChIKey of 4-anilino-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is KPKBVPBVYDPIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-14(2)10-12(16)8-9-13(14)15-11-6-4-3-5-7-11/h3-9,13,15H,10H2,1-2H3.
What are the key properties of 4-anilino-5,5-dimethylcyclohex-2-en-1-one?
4-anilino-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 215.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102226489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).