(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine

C14H18BrN3O — CID 79012176

IUPAC(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
SMILESCc1nn(C)c(C)c1Oc1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-8(16)11-5-6-13(12(15)7-11)19-14-9(2)17-18(4)10(14)3/h5-8H,16H2,1-4H3/t8-/m0/s1
InChIKeyXIQQJQYGXMSTAF-QMMMGPOBSA-N
MW324.22 g/mol
LogP3.61
Rot. Bonds3

About (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine

(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine (PubChem CID 79012176) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
PubChem CID79012176
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
SMILESCc1nn(C)c(C)c1Oc1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-8(16)11-5-6-13(12(15)7-11)19-14-9(2)17-18(4)10(14)3/h5-8H,16H2,1-4H3/t8-/m0/s1
InChIKeyXIQQJQYGXMSTAF-QMMMGPOBSA-N
XLogP3.61
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79167110
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373
(1R)-1-[3-bromo-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78944434
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 78944496
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1R)-1-[3-bromo-4-(5-fluoro-2-methylphenoxy)phenyl]ethanamine
CID 102982249
(1S)-1-(3-bromo-4-pyridin-3-yloxyphenyl)ethanamine
CID 55185347
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
(1R)-1-[5-(1,3,5-trimethylpyrazol-4-yl)oxy-2-pyridinyl]ethanamine
CID 83123786

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine (CID 79012176) is (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine is Cc1nn(C)c(C)c1Oc1ccc([C@H](C)N)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine?
The InChIKey is XIQQJQYGXMSTAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-8(16)11-5-6-13(12(15)7-11)19-14-9(2)17-18(4)10(14)3/h5-8H,16H2,1-4H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine?
(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine has a molecular weight of 324.22 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine is sourced from PubChem (CID 79012176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).