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

C15H18BrNO2 — CID 112705964

IUPAC(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1cc(C(=O)N2C3CCC2CC(O)C3)ccc1Br
InChIInChI=1S/C15H18BrNO2/c1-9-6-10(2-5-14(9)16)15(19)17-11-3-4-12(17)8-13(18)7-11/h2,5-6,11-13,18H,3-4,7-8H2,1H3
InChIKeySSKMNTBFNAEVSC-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.89
Rot. Bonds1

About (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 112705964) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID112705964
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCc1cc(C(=O)N2C3CCC2CC(O)C3)ccc1Br
InChIInChI=1S/C15H18BrNO2/c1-9-6-10(2-5-14(9)16)15(19)17-11-3-4-12(17)8-13(18)7-11/h2,5-6,11-13,18H,3-4,7-8H2,1H3
InChIKeySSKMNTBFNAEVSC-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
4-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-methylpyridin-2-one
CID 55243953
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(methylamino)phenyl]methanone
CID 55237037
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-bromo-3-chlorophenyl)methanone
CID 81307421
(3,4-dimethylphenyl)-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255429
(4-fluoro-3-methoxyphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 81002135
(4-aminophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone;hydrochloride
CID 119706378
[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(3-fluoro-4-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762184

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 112705964) is (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is Cc1cc(C(=O)N2C3CCC2CC(O)C3)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is SSKMNTBFNAEVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9-6-10(2-5-14(9)16)15(19)17-11-3-4-12(17)8-13(18)7-11/h2,5-6,11-13,18H,3-4,7-8H2,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 324.22 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 112705964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).