(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine

C13H12BrClN2O — CID 114056638

IUPAC(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine
SMILESC[C@H](N)c1cccnc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O/c1-8(16)10-3-2-6-17-13(10)18-12-5-4-9(15)7-11(12)14/h2-8H,16H2,1H3/t8-/m0/s1
InChIKeyKSIFPOAPRZYXJS-QMMMGPOBSA-N
MW327.61 g/mol
LogP4.31
Rot. Bonds3

About (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine

(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine (PubChem CID 114056638) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine
PubChem CID114056638
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine
SMILESC[C@H](N)c1cccnc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C13H12BrClN2O/c1-8(16)10-3-2-6-17-13(10)18-12-5-4-9(15)7-11(12)14/h2-8H,16H2,1H3/t8-/m0/s1
InChIKeyKSIFPOAPRZYXJS-QMMMGPOBSA-N
XLogP4.31
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-(2-bromo-4-methylphenoxy)-3-pyridinyl]ethanamine
CID 114056639
[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]methanamine
CID 43528666
(1R)-1-[2-(2-chloro-4-fluorophenoxy)-3-pyridinyl]ethanamine
CID 114056675
(1S)-1-[2-(2-methoxyphenoxy)-3-pyridinyl]ethanamine
CID 114056631
1-[5-(2-bromo-4-chlorophenoxy)-2-pyridinyl]ethanamine
CID 83123280
N-[[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62323963
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
(1R)-1-[2-(4-bromo-2-chlorophenoxy)-3-pyridinyl]ethanol
CID 114056463
1-[2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]ethanamine
CID 114056793
6-(2-bromo-4-chlorophenoxy)-5-chloropyridin-3-amine
CID 114046372
3-bromo-2-(4-bromo-2-propan-2-ylphenoxy)pyridine
CID 115402194
3-bromo-2-(2-bromo-4-chlorophenoxy)-5-methylpyridine
CID 105368214

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine (CID 114056638) is (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine is C[C@H](N)c1cccnc1Oc1ccc(Cl)cc1Br.
What is the InChIKey of (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine?
The InChIKey is KSIFPOAPRZYXJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-8(16)10-3-2-6-17-13(10)18-12-5-4-9(15)7-11(12)14/h2-8H,16H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine?
(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine has a molecular weight of 327.61 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine is sourced from PubChem (CID 114056638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).