3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one

C16H21NO2 — CID 2939403

IUPAC3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H21NO2/c1-11(18)12-5-4-6-13(7-12)17-14-8-15(19)10-16(2,3)9-14/h4-8,11,17-18H,9-10H2,1-3H3
InChIKeyIAQKICVOLFFXHO-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.42
Rot. Bonds3

About 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one

3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 2939403) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID2939403
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1
InChIInChI=1S/C16H21NO2/c1-11(18)12-5-4-6-13(7-12)17-14-8-15(19)10-16(2,3)9-14/h4-8,11,17-18H,9-10H2,1-3H3
InChIKeyIAQKICVOLFFXHO-UHFFFAOYSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one (CID 2939403) is 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one is CC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1.
What is the InChIKey of 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is IAQKICVOLFFXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(18)12-5-4-6-13(7-12)17-14-8-15(19)10-16(2,3)9-14/h4-8,11,17-18H,9-10H2,1-3H3.
What are the key properties of 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one?
3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-hydroxyethyl)anilino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 2939403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).