3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane

C15H19BrClNO — CID 80669272

IUPAC3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(Cl)cc1CN1C2CCC1CC(Br)C2
InChIInChI=1S/C15H19BrClNO/c1-19-15-5-2-12(17)6-10(15)9-18-13-3-4-14(18)8-11(16)7-13/h2,5-6,11,13-14H,3-4,7-9H2,1H3
InChIKeyGMGCZZOVUOBRTL-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.24
Rot. Bonds3

About 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane

3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 80669272) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID80669272
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(Cl)cc1CN1C2CCC1CC(Br)C2
InChIInChI=1S/C15H19BrClNO/c1-19-15-5-2-12(17)6-10(15)9-18-13-3-4-14(18)8-11(16)7-13/h2,5-6,11,13-14H,3-4,7-9H2,1H3
InChIKeyGMGCZZOVUOBRTL-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.24
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-[(2-methoxy-5-methylphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 80668841
8-[(5-amino-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63764113
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 69349308
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
2-[(3-bromo-2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 64908394
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane (CID 80669272) is 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane is COc1ccc(Cl)cc1CN1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is GMGCZZOVUOBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-19-15-5-2-12(17)6-10(15)9-18-13-3-4-14(18)8-11(16)7-13/h2,5-6,11,13-14H,3-4,7-9H2,1H3.
What are the key properties of 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane?
3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 344.68 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80669272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).