1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine

C14H20BrNO2 — CID 107134569

IUPAC1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OC1CCCOC1
InChIInChI=1S/C14H20BrNO2/c1-10(16-2)13-6-5-11(15)8-14(13)18-12-4-3-7-17-9-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyGCKKRAXIYCWJIZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine

1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine (PubChem CID 107134569) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine
PubChem CID107134569
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OC1CCCOC1
InChIInChI=1S/C14H20BrNO2/c1-10(16-2)13-6-5-11(15)8-14(13)18-12-4-3-7-17-9-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyGCKKRAXIYCWJIZ-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135111
1-[5-bromo-2-(oxan-3-yloxy)phenyl]-N-ethylethanamine
CID 107134357
1-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 63556776
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methylethanamine
CID 82976387
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
1-(5-bromo-2-cycloheptyloxyphenyl)-N-methylethanamine
CID 82926596
N-ethyl-1-[4-methoxy-2-(oxan-3-yloxy)phenyl]ethanamine
CID 107134501
(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556778
(1R)-1-[4-methyl-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135084
1-(4-bromo-2-cyclopentyloxyphenyl)ethanamine
CID 82975923
[5-bromo-2-(oxan-3-yloxy)phenyl]methanol
CID 107135040
5-bromo-2-(oxan-3-yloxy)benzaldehyde
CID 107134803

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine (CID 107134569) is 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OC1CCCOC1.
What is the InChIKey of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine?
The InChIKey is GCKKRAXIYCWJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(16-2)13-6-5-11(15)8-14(13)18-12-4-3-7-17-9-12/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine?
1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 107134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).