(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine

C13H13BrN2O — CID 55185347

IUPAC(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Oc2cccnc2)c(Br)c1
InChIInChI=1S/C13H13BrN2O/c1-9(15)10-4-5-13(12(14)7-10)17-11-3-2-6-16-8-11/h2-9H,15H2,1H3/t9-/m0/s1
InChIKeyMXLLFMKGHXRORD-VIFPVBQESA-N
MW293.16 g/mol
LogP3.66
Rot. Bonds3

About (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine

(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine (PubChem CID 55185347) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
PubChem CID55185347
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
SMILESC[C@H](N)c1ccc(Oc2cccnc2)c(Br)c1
InChIInChI=1S/C13H13BrN2O/c1-9(15)10-4-5-13(12(14)7-10)17-11-3-2-6-16-8-11/h2-9H,15H2,1H3/t9-/m0/s1
InChIKeyMXLLFMKGHXRORD-VIFPVBQESA-N
XLogP3.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanol
CID 78941748
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373
(1R)-1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 78937846
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407566
1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanone
CID 62908521
3-bromo-4-pyridin-3-yloxypyridine
CID 11779936

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine (CID 55185347) is (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine is C[C@H](N)c1ccc(Oc2cccnc2)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine?
The InChIKey is MXLLFMKGHXRORD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-9(15)10-4-5-13(12(14)7-10)17-11-3-2-6-16-8-11/h2-9H,15H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine?
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine has a molecular weight of 293.16 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine is sourced from PubChem (CID 55185347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).