4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one

C11H19NO — CID 18320113

IUPAC4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one
SMILESCCCNC1=CC(C)(C)CCC1=O
InChIInChI=1S/C11H19NO/c1-4-7-12-9-8-11(2,3)6-5-10(9)13/h8,12H,4-7H2,1-3H3
InChIKeyGNWHQRUUFRUNTQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.26
Rot. Bonds3

About 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one

4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one (PubChem CID 18320113) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one
PubChem CID18320113
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one
SMILESCCCNC1=CC(C)(C)CCC1=O
InChIInChI=1S/C11H19NO/c1-4-7-12-9-8-11(2,3)6-5-10(9)13/h8,12H,4-7H2,1-3H3
InChIKeyGNWHQRUUFRUNTQ-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one (CID 18320113) is 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one is CCCNC1=CC(C)(C)CCC1=O.
What is the InChIKey of 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one?
The InChIKey is GNWHQRUUFRUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-7-12-9-8-11(2,3)6-5-10(9)13/h8,12H,4-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one?
4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(propylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 18320113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).