3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane

C21H24BrNO — CID 69428465

IUPAC3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
SMILESCOC1(c2cccc(Br)c2)C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H24BrNO/c1-24-21(17-8-5-9-20(22)12-17)18-10-11-19(21)15-23(14-18)13-16-6-3-2-4-7-16/h2-9,12,18-19H,10-11,13-15H2,1H3
InChIKeyNDRJJPSAZTVZKZ-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.83
Rot. Bonds4

About 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane

3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane (PubChem CID 69428465) has the molecular formula C21H24BrNO and a molecular weight of 386.33 g/mol. Its IUPAC name is 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
PubChem CID69428465
Molecular FormulaC21H24BrNO
Molecular Weight386.33 g/mol
Exact Mass385.10
IUPAC Name3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane
SMILESCOC1(c2cccc(Br)c2)C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C21H24BrNO/c1-24-21(17-8-5-9-20(22)12-17)18-10-11-19(21)15-23(14-18)13-16-6-3-2-4-7-16/h2-9,12,18-19H,10-11,13-15H2,1H3
InChIKeyNDRJJPSAZTVZKZ-UHFFFAOYSA-N
XLogP4.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 139383318
3-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
CID 11441532
1-[(3-bromophenyl)methyl]-3-methoxyazetidine
CID 130548246
4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)-1H-benzimidazole
CID 155782582
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
CID 157456551
3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
CID 11775314
3-[3-[(4-chloro-2-fluorophenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
CID 11339958
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane (CID 69428465) is 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane is COC1(c2cccc(Br)c2)C2CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane?
The InChIKey is NDRJJPSAZTVZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO/c1-24-21(17-8-5-9-20(22)12-17)18-10-11-19(21)15-23(14-18)13-16-6-3-2-4-7-16/h2-9,12,18-19H,10-11,13-15H2,1H3.
What are the key properties of 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane?
3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane has a molecular weight of 386.33 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(3-bromophenyl)-8-methoxy-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 69428465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).