1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone

C15H19ClN2O — CID 59813959

IUPAC1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
SMILESO=C(CCl)N1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H19ClN2O/c16-8-15(19)17-10-13-6-7-14(11-17)18(13)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyXLVDWCLCUPGXOA-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.10
Rot. Bonds3

About 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone

1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone (PubChem CID 59813959) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
PubChem CID59813959
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
SMILESO=C(CCl)N1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H19ClN2O/c16-8-15(19)17-10-13-6-7-14(11-17)18(13)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyXLVDWCLCUPGXOA-UHFFFAOYSA-N
XLogP2.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
(1R,6R)-9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 98078393
9-benzyl-3-(cyclopropanecarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 110226128
(3-amino-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 82665053
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone?
The IUPAC name of 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone (CID 59813959) is 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone.
What is the SMILES notation for 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone?
The canonical SMILES for 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone is O=C(CCl)N1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone?
The InChIKey is XLVDWCLCUPGXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-8-15(19)17-10-13-6-7-14(11-17)18(13)9-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone?
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone has a molecular weight of 278.78 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone is sourced from PubChem (CID 59813959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).