1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one

C20H29NO — CID 171938575

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H29NO/c1-15(2)8-11-20(22)17-12-18-9-10-19(13-17)21(18)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3
InChIKeyOHALYAMJOOLWRH-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.43
Rot. Bonds6

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one (PubChem CID 171938575) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
PubChem CID171938575
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H29NO/c1-15(2)8-11-20(22)17-12-18-9-10-19(13-17)21(18)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3
InChIKeyOHALYAMJOOLWRH-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-2-en-1-one
CID 171938309
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
CID 171948471
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one (CID 171938575) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one is CC(C)CCC(=O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one?
The InChIKey is OHALYAMJOOLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-15(2)8-11-20(22)17-12-18-9-10-19(13-17)21(18)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3.
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one has a molecular weight of 299.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one is sourced from PubChem (CID 171938575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).