5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one

C16H21NO — CID 792841

IUPAC5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCc2ccccc2)C1
InChIInChI=1S/C16H21NO/c1-16(2)11-14(10-15(18)12-16)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9,11-12H2,1-2H3
InChIKeyVRAJSRAYCMHUJX-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.09
Rot. Bonds4

About 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one

5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one (PubChem CID 792841) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one
PubChem CID792841
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCCc2ccccc2)C1
InChIInChI=1S/C16H21NO/c1-16(2)11-14(10-15(18)12-16)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9,11-12H2,1-2H3
InChIKeyVRAJSRAYCMHUJX-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Benzylamino)cyclohex-2-en-1-one
CID 319575
3-Benzylamino-5,5-dimethyl-cyclohex-2-enone
CID 288323
3-{[3-(Dimethylamino)propyl]amino}-5-phenylcyclohex-2-en-1-one
CID 4534458
2-Cyclohexenone, 3-(3-trifluoromethylbenzylamino)-5,5-dimethyl-
CID 611354
3-Benzylamino-5-p-tolyl-cyclohex-2-enone
CID 2896981
3-(Cyclopentylamino)-5-phenylcyclohex-2-en-1-one
CID 3847098
3-(Methylamino)-5-phenylcyclohex-2-en-1-one
CID 5107198
3-[(3-Methylbutyl)amino]-5-phenyl-2-cyclohexen-1-one
CID 2884079
3-(Pentylamino)-5-phenylcyclohex-2-en-1-one
CID 4040614
2-(Benzylamino)-5-tert-butylcyclohexa-2,5-diene-1,4-dione
CID 127048575
2-(Benzylamino)-6-tert-butylcyclohexa-2,5-diene-1,4-dione
CID 127049797
3-(Heptylamino)-5-phenylcyclohex-2-en-1-one
CID 12005401

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one (CID 792841) is 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCCc2ccccc2)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one?
The InChIKey is VRAJSRAYCMHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-16(2)11-14(10-15(18)12-16)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9,11-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-phenylethylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 792841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).