3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane

C16H22BrNO — CID 80668841

IUPAC3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(C)cc1CN1C2CCC1CC(Br)C2
InChIInChI=1S/C16H22BrNO/c1-11-3-6-16(19-2)12(7-11)10-18-14-4-5-15(18)9-13(17)8-14/h3,6-7,13-15H,4-5,8-10H2,1-2H3
InChIKeyXAYVBTQDBJOQCK-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.89
Rot. Bonds3

About 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane

3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 80668841) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID80668841
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(C)cc1CN1C2CCC1CC(Br)C2
InChIInChI=1S/C16H22BrNO/c1-11-3-6-16(19-2)12(7-11)10-18-14-4-5-15(18)9-13(17)8-14/h3,6-7,13-15H,4-5,8-10H2,1-2H3
InChIKeyXAYVBTQDBJOQCK-UHFFFAOYSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 80669272
8-[(5-bromo-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61234951
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113
(1S,5S)-3-(3-fluorophenyl)-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137257
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61235946
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 69349308
2-(bromomethyl)-4-[(2-methoxy-5-methylphenyl)methyl]morpholine
CID 81213290
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane (CID 80668841) is 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane is COc1ccc(C)cc1CN1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is XAYVBTQDBJOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-11-3-6-16(19-2)12(7-11)10-18-14-4-5-15(18)9-13(17)8-14/h3,6-7,13-15H,4-5,8-10H2,1-2H3.
What are the key properties of 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 324.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80668841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).