1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone

C16H20ClNO2 — CID 171153310

IUPAC1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CC2CCCC(C2)C1
InChIInChI=1S/C16H20ClNO2/c17-14-7-11(4-5-15(14)19)8-16(20)18-9-12-2-1-3-13(6-12)10-18/h4-5,7,12-13,19H,1-3,6,8-10H2
InChIKeyKCUOPOIUGGVQME-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.24
Rot. Bonds2

About 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone

1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone (PubChem CID 171153310) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone
PubChem CID171153310
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccc(O)c(Cl)c1)N1CC2CCCC(C2)C1
InChIInChI=1S/C16H20ClNO2/c17-14-7-11(4-5-15(14)19)8-16(20)18-9-12-2-1-3-13(6-12)10-18/h4-5,7,12-13,19H,1-3,6,8-10H2
InChIKeyKCUOPOIUGGVQME-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]ethanone
CID 91764658
1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713858
4-[1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138381937
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 133114383
2-(3,4-dichlorophenyl)-1-[(1S,5R,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]ethanone
CID 137340988
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
2-(3-chloro-4-hydroxyphenyl)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 59261888
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
(3R,4S)-3-benzyl-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622676
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194934

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone (CID 171153310) is 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone is O=C(Cc1ccc(O)c(Cl)c1)N1CC2CCCC(C2)C1.
What is the InChIKey of 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone?
The InChIKey is KCUOPOIUGGVQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c17-14-7-11(4-5-15(14)19)8-16(20)18-9-12-2-1-3-13(6-12)10-18/h4-5,7,12-13,19H,1-3,6,8-10H2.
What are the key properties of 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone?
1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone has a molecular weight of 293.79 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 171153310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).