1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine

C12H17BrN2O — CID 117459164

IUPAC1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
SMILESCC(N)c1ccc(OC2CN(C)C2)c(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-8(14)9-3-4-12(11(13)5-9)16-10-6-15(2)7-10/h3-5,8,10H,6-7,14H2,1-2H3
InChIKeyWCGXXUHQAKXZBP-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.16
Rot. Bonds3

About 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine

1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine (PubChem CID 117459164) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
PubChem CID117459164
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
SMILESCC(N)c1ccc(OC2CN(C)C2)c(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-8(14)9-3-4-12(11(13)5-9)16-10-6-15(2)7-10/h3-5,8,10H,6-7,14H2,1-2H3
InChIKeyWCGXXUHQAKXZBP-UHFFFAOYSA-N
XLogP2.16
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-cyclopentyloxyphenyl)ethanamine
CID 78937703
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178
1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanamine
CID 64728805
1-[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]ethanamine
CID 64745370
(1R)-1-[3-bromo-4-(oxolan-3-yloxy)phenyl]ethanamine
CID 78945077
1-[3-bromo-4-(3-methylcyclohexyl)oxyphenyl]ethanamine
CID 62911219
1-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanamine
CID 115005056
1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol
CID 117483795
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 78938265

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine (CID 117459164) is 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine is CC(N)c1ccc(OC2CN(C)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine?
The InChIKey is WCGXXUHQAKXZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8(14)9-3-4-12(11(13)5-9)16-10-6-15(2)7-10/h3-5,8,10H,6-7,14H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine?
1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine has a molecular weight of 285.19 g/mol, XLogP of 2.16, 3 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]ethanamine is sourced from PubChem (CID 117459164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).