8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

C15H17Cl2NO — CID 155522076

IUPAC8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO/c16-14-4-1-10(7-15(14)17)5-6-18-11-2-3-12(18)9-13(19)8-11/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeyIHOAULDCCZRCPV-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.73
Rot. Bonds3

About 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 155522076) has the molecular formula C15H17Cl2NO and a molecular weight of 298.21 g/mol. Its IUPAC name is 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID155522076
Molecular FormulaC15H17Cl2NO
Molecular Weight298.21 g/mol
Exact Mass297.07
IUPAC Name8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO/c16-14-4-1-10(7-15(14)17)5-6-18-11-2-3-12(18)9-13(19)8-11/h1,4,7,11-12H,2-3,5-6,8-9H2
InChIKeyIHOAULDCCZRCPV-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
CID 5244802
2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 6603740
1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-ylmethyl}-pyrrolidin-3-one
CID 9891527
(threo)2-(3,4-Dichloro-phenyl)-1-[2-(1-methyl-pyrrolidin-2-yl)-piperidin-1-yl]-ethanone(HCl)
CID 14810996
(1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-ylmethyl}-pyrrolidin-3-ylidene)-acetonitrile
CID 15123223
2-(3,4-dichlorophenyl)-1-[(2S)-2-(1-methylpyrrolidin-2-yl)piperidin-1-yl]ethanone
CID 44307887
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1R)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10717311
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11150726
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-butan-1-one
CID 11231488
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pent-4-ene-1-one
CID 11335494

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one (CID 155522076) is 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is IHOAULDCCZRCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO/c16-14-4-1-10(7-15(14)17)5-6-18-11-2-3-12(18)9-13(19)8-11/h1,4,7,11-12H,2-3,5-6,8-9H2.
What are the key properties of 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 298.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 155522076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).