3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one

C17H23NO2 — CID 777214

IUPAC3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H23NO2/c1-17(2)11-14(10-15(19)12-17)18-9-8-13-4-6-16(20-3)7-5-13/h4-7,10,18H,8-9,11-12H2,1-3H3
InChIKeyCYIBANLEFHOOJL-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.10
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one

3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 777214) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID777214
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H23NO2/c1-17(2)11-14(10-15(19)12-17)18-9-8-13-4-6-16(20-3)7-5-13/h4-7,10,18H,8-9,11-12H2,1-3H3
InChIKeyCYIBANLEFHOOJL-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one (CID 777214) is 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CYIBANLEFHOOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2)11-14(10-15(19)12-17)18-9-8-13-4-6-16(20-3)7-5-13/h4-7,10,18H,8-9,11-12H2,1-3H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 777214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).