1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one

C16H29NO — CID 79558871

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one
SMILESCCC(CC)(C(=O)CC1CC2CCC1C2)N(C)C
InChIInChI=1S/C16H29NO/c1-5-16(6-2,17(3)4)15(18)11-14-10-12-7-8-13(14)9-12/h12-14H,5-11H2,1-4H3
InChIKeyKUTLGPRWQRRQEN-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.50
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one (PubChem CID 79558871) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one
PubChem CID79558871
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one
SMILESCCC(CC)(C(=O)CC1CC2CCC1C2)N(C)C
InChIInChI=1S/C16H29NO/c1-5-16(6-2,17(3)4)15(18)11-14-10-12-7-8-13(14)9-12/h12-14H,5-11H2,1-4H3
InChIKeyKUTLGPRWQRRQEN-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
3-(aminomethyl)-1-(2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
CID 116610786
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
1-(2-bicyclo[2.2.1]heptanyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79558530
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 103890790
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylcyclopentyl)ethanone
CID 115784897
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chlorocyclohexyl)-N-methylacetamide
CID 102638147
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one (CID 79558871) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one is CCC(CC)(C(=O)CC1CC2CCC1C2)N(C)C.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one?
The InChIKey is KUTLGPRWQRRQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-16(6-2,17(3)4)15(18)11-14-10-12-7-8-13(14)9-12/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one has a molecular weight of 251.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-ethylpentan-2-one is sourced from PubChem (CID 79558871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).