4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one

C11H19NO — CID 18320372

IUPAC4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one
SMILESCCCNC1CC(=O)C=CC1(C)C
InChIInChI=1S/C11H19NO/c1-4-7-12-10-8-9(13)5-6-11(10,2)3/h5-6,10,12H,4,7-8H2,1-3H3
InChIKeyXTTMNIWTBMDXHB-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds3

About 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one

4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one (PubChem CID 18320372) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one
PubChem CID18320372
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one
SMILESCCCNC1CC(=O)C=CC1(C)C
InChIInChI=1S/C11H19NO/c1-4-7-12-10-8-9(13)5-6-11(10,2)3/h5-6,10,12H,4,7-8H2,1-3H3
InChIKeyXTTMNIWTBMDXHB-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one (CID 18320372) is 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one is CCCNC1CC(=O)C=CC1(C)C.
What is the InChIKey of 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one?
The InChIKey is XTTMNIWTBMDXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-7-12-10-8-9(13)5-6-11(10,2)3/h5-6,10,12H,4,7-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one?
4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(propylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 18320372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).