3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C17H22ClNO2 — CID 63762363

IUPAC3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2C3CCC2CC(O)C3)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-11-2-3-12(8-16(11)18)4-7-17(21)19-13-5-6-14(19)10-15(20)9-13/h2-3,8,13-15,20H,4-7,9-10H2,1H3
InChIKeyLCGKWNMOPKDIMC-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.10
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 63762363) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID63762363
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCc1ccc(CCC(=O)N2C3CCC2CC(O)C3)cc1Cl
InChIInChI=1S/C17H22ClNO2/c1-11-2-3-12(8-16(11)18)4-7-17(21)19-13-5-6-14(19)10-15(20)9-13/h2-3,8,13-15,20H,4-7,9-10H2,1H3
InChIKeyLCGKWNMOPKDIMC-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615947
(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615961
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridin-4-ylpropan-1-one
CID 78995399
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
(5-chloro-2-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115532857
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763939
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764706
4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
CID 63601524
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 63764546

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 63762363) is 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is Cc1ccc(CCC(=O)N2C3CCC2CC(O)C3)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is LCGKWNMOPKDIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-11-2-3-12(8-16(11)18)4-7-17(21)19-13-5-6-14(19)10-15(20)9-13/h2-3,8,13-15,20H,4-7,9-10H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 307.82 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 63762363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).