(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone

C15H18BrNO2 — CID 80677380

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2C3CCC2CC(Br)C3)c1
InChIInChI=1S/C15H18BrNO2/c1-9-2-5-14(18)13(6-9)15(19)17-11-3-4-12(17)8-10(16)7-11/h2,5-6,10-12,18H,3-4,7-8H2,1H3
InChIKeyCJAPKOGFKVXIAC-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.23
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 80677380) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone
PubChem CID80677380
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2C3CCC2CC(Br)C3)c1
InChIInChI=1S/C15H18BrNO2/c1-9-2-5-14(18)13(6-9)15(19)17-11-3-4-12(17)8-10(16)7-11/h2,5-6,10-12,18H,3-4,7-8H2,1H3
InChIKeyCJAPKOGFKVXIAC-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone
CID 80677382
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82830242
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
(2,4-dimethylphenyl)-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255428
2-cyclopropyl-3-(2-hydroxy-5-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780524
2-[1-(2-hydroxy-5-methylbenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79538771
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone
CID 80677476
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone (CID 80677380) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2C3CCC2CC(Br)C3)c1.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is CJAPKOGFKVXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9-2-5-14(18)13(6-9)15(19)17-11-3-4-12(17)8-10(16)7-11/h2,5-6,10-12,18H,3-4,7-8H2,1H3.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 324.22 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 80677380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).