4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one

C16H17Cl2NO2 — CID 3403589

IUPAC4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2Cl)C2(CCCCC2)O1
InChIInChI=1S/C16H17Cl2NO2/c17-12-5-4-11(13(18)8-12)10-19-14-9-15(20)21-16(14)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7,10H2
InChIKeyFCOJTJGPVXLZMS-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.23
Rot. Bonds3

About 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one

4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 3403589) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID3403589
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2Cl)C2(CCCCC2)O1
InChIInChI=1S/C16H17Cl2NO2/c17-12-5-4-11(13(18)8-12)10-19-14-9-15(20)21-16(14)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7,10H2
InChIKeyFCOJTJGPVXLZMS-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
N-[(2,4-dichlorophenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865535
2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8896107
2-(2,4-dichlorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62522174
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 115363288
1-(2,4-dichlorophenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115787
1-[5-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856616
1-[1-[(2,4-dichlorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 55194513
3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 10663928
1-[[1-(bromomethyl)cyclohexyl]methyl]-2,4-dichlorobenzene
CID 66051088
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
CID 170115086
2-chloro-N-[(2,4-dichlorophenyl)methyl]cyclohexan-1-amine
CID 65026126

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one (CID 3403589) is 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one is O=C1C=C(NCc2ccc(Cl)cc2Cl)C2(CCCCC2)O1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is FCOJTJGPVXLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c17-12-5-4-11(13(18)8-12)10-19-14-9-15(20)21-16(14)6-2-1-3-7-16/h4-5,8-9,19H,1-3,6-7,10H2.
What are the key properties of 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 326.22 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylamino]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 3403589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).