1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol

C13H18BrNO2 — CID 117483795

IUPAC1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol
SMILESCC(O)Cc1ccc(OC2CN(C)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(16)5-10-3-4-13(12(14)6-10)17-11-7-15(2)8-11/h3-4,6,9,11,16H,5,7-8H2,1-2H3
InChIKeyPAVDYTNJDGDLMJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.07
Rot. Bonds4

About 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol

1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol (PubChem CID 117483795) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol.

Molecular Properties

Compound Name1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol
PubChem CID117483795
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol
SMILESCC(O)Cc1ccc(OC2CN(C)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(16)5-10-3-4-13(12(14)6-10)17-11-7-15(2)8-11/h3-4,6,9,11,16H,5,7-8H2,1-2H3
InChIKeyPAVDYTNJDGDLMJ-UHFFFAOYSA-N
XLogP2.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
CID 117459164
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178
1-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]propan-2-ol
CID 115005708
1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine
CID 64775881
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
1-[4-(1-methylazetidin-3-yl)phenyl]propan-2-ol
CID 117294180
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
CID 115005752
(3-bromo-4-cyclopentyloxyphenyl)methanol
CID 63051302
1-[3-(1-methylpiperidin-3-yl)oxyphenyl]propan-2-ol
CID 115005736
[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]methanol
CID 64747530
1-[4-bromo-3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 117459052
2-(3-bromo-4-methoxyphenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79664162

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol?
The IUPAC name of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol (CID 117483795) is 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol.
What is the SMILES notation for 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol?
The canonical SMILES for 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol is CC(O)Cc1ccc(OC2CN(C)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol?
The InChIKey is PAVDYTNJDGDLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(16)5-10-3-4-13(12(14)6-10)17-11-7-15(2)8-11/h3-4,6,9,11,16H,5,7-8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol?
1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol has a molecular weight of 300.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol is sourced from PubChem (CID 117483795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).