2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

C17H24BrNO2 — CID 110535509

IUPAC2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCOc1ccc(CC2C(O)C3CCN2CC3)cc1Br
InChIInChI=1S/C17H24BrNO2/c1-2-9-21-16-4-3-12(10-14(16)18)11-15-17(20)13-5-7-19(15)8-6-13/h3-4,10,13,15,17,20H,2,5-9,11H2,1H3
InChIKeyRZLNBRFAZBEQGK-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 110535509) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID110535509
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCOc1ccc(CC2C(O)C3CCN2CC3)cc1Br
InChIInChI=1S/C17H24BrNO2/c1-2-9-21-16-4-3-12(10-14(16)18)11-15-17(20)13-5-7-19(15)8-6-13/h3-4,10,13,15,17,20H,2,5-9,11H2,1H3
InChIKeyRZLNBRFAZBEQGK-UHFFFAOYSA-N
XLogP3.24
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxy-3-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110538331
3-[(3-bromo-4-propoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110536370
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539080
2-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539258
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
(2R,3S)-2-benzyl-1-azabicyclo[2.2.2]octan-3-ol
CID 11042184
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
3-[(3-amino-4-propoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110538204
N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241418
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539076
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 110535509) is 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is CCCOc1ccc(CC2C(O)C3CCN2CC3)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is RZLNBRFAZBEQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-2-9-21-16-4-3-12(10-14(16)18)11-15-17(20)13-5-7-19(15)8-6-13/h3-4,10,13,15,17,20H,2,5-9,11H2,1H3.
What are the key properties of 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol?
2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 354.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 110535509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).