3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one

C12H21NO — CID 86060860

IUPAC3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)NC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-5-9(2)13-10-6-11(14)8-12(3,4)7-10/h6,9,13H,5,7-8H2,1-4H3
InChIKeyLRQNFKSABGTJTC-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.65
Rot. Bonds3

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

3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 86060860) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID86060860
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C)NC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-5-9(2)13-10-6-11(14)8-12(3,4)7-10/h6,9,13H,5,7-8H2,1-4H3
InChIKeyLRQNFKSABGTJTC-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(butan-2-ylamino)-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 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one (CID 86060860) is 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one is CCC(C)NC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LRQNFKSABGTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-9(2)13-10-6-11(14)8-12(3,4)7-10/h6,9,13H,5,7-8H2,1-4H3.
What are the key properties of 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one?
3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 86060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).