1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone

C16H20BrNO — CID 80677382

IUPAC1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C16H20BrNO/c1-11-2-4-12(5-3-11)8-16(19)18-14-6-7-15(18)10-13(17)9-14/h2-5,13-15H,6-10H2,1H3
InChIKeyRCXCSZYVFNOWRD-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.45
Rot. Bonds2

About 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone (PubChem CID 80677382) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone
PubChem CID80677382
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2C3CCC2CC(Br)C3)cc1
InChIInChI=1S/C16H20BrNO/c1-11-2-4-12(5-3-11)8-16(19)18-14-6-7-15(18)10-13(17)9-14/h2-5,13-15H,6-10H2,1H3
InChIKeyRCXCSZYVFNOWRD-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone
CID 80677755
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methoxyphenyl)ethanone
CID 61234245
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264
2-(4-fluorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255205
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(4-fluorophenyl)ethanone;ethane
CID 145332468
1-[(1R,5S)-8-[2-(4-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 100726274
1-[(1S,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 157020005
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
CID 21117704
1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63397980
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112604019
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-imidazol-1-ylphenyl)ethanone
CID 126840362
1-(4-amino-3-methylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 119260936

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone (CID 80677382) is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2C3CCC2CC(Br)C3)cc1.
What is the InChIKey of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone?
The InChIKey is RCXCSZYVFNOWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-11-2-4-12(5-3-11)8-16(19)18-14-6-7-15(18)10-13(17)9-14/h2-5,13-15H,6-10H2,1H3.
What are the key properties of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone?
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone has a molecular weight of 322.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 80677382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).