3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one

C13H21NO — CID 104788564

IUPAC3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one
SMILESCC1CC(C)CC(NC2=CC(=O)CC2)C1
InChIInChI=1S/C13H21NO/c1-9-5-10(2)7-12(6-9)14-11-3-4-13(15)8-11/h8-10,12,14H,3-7H2,1-2H3
InChIKeyORFINXHJPHHGHY-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.65
Rot. Bonds2

About 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one

3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one (PubChem CID 104788564) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one
PubChem CID104788564
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one
SMILESCC1CC(C)CC(NC2=CC(=O)CC2)C1
InChIInChI=1S/C13H21NO/c1-9-5-10(2)7-12(6-9)14-11-3-4-13(15)8-11/h8-10,12,14H,3-7H2,1-2H3
InChIKeyORFINXHJPHHGHY-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one?
The IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one (CID 104788564) is 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one is CC1CC(C)CC(NC2=CC(=O)CC2)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one?
The InChIKey is ORFINXHJPHHGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9-5-10(2)7-12(6-9)14-11-3-4-13(15)8-11/h8-10,12,14H,3-7H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one?
3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohexyl)amino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).