3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one

C16H21NO2 — CID 3134425

IUPAC3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCC(O)c2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-8,15,17,19H,9-11H2,1-2H3
InChIKeyWHYFMUABLMEEJO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.58
Rot. Bonds4

About 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one

3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 3134425) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID3134425
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCC(O)c2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-8,15,17,19H,9-11H2,1-2H3
InChIKeyWHYFMUABLMEEJO-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one (CID 3134425) is 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCC(O)c2ccccc2)C1.
What is the InChIKey of 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WHYFMUABLMEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-8,15,17,19H,9-11H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 3134425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).