1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol

C15H18BrNO2S — CID 81408393

IUPAC1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
SMILESC[C@@H](NCC(O)COc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C15H18BrNO2S/c1-11(15-3-2-8-20-15)17-9-13(18)10-19-14-6-4-12(16)5-7-14/h2-8,11,13,17-18H,9-10H2,1H3/t11-,13?/m1/s1
InChIKeyGPABXSIYBFXWIQ-JTDNENJMSA-N
MW356.29 g/mol
LogP3.60
Rot. Bonds7

About 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol

1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol (PubChem CID 81408393) has the molecular formula C15H18BrNO2S and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
PubChem CID81408393
Molecular FormulaC15H18BrNO2S
Molecular Weight356.29 g/mol
Exact Mass355.02
IUPAC Name1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
SMILESC[C@@H](NCC(O)COc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C15H18BrNO2S/c1-11(15-3-2-8-20-15)17-9-13(18)10-19-14-6-4-12(16)5-7-14/h2-8,11,13,17-18H,9-10H2,1H3/t11-,13?/m1/s1
InChIKeyGPABXSIYBFXWIQ-JTDNENJMSA-N
XLogP3.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol (CID 81408393) is 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol is C[C@@H](NCC(O)COc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol?
The InChIKey is GPABXSIYBFXWIQ-JTDNENJMSA-N. The full InChI is InChI=1S/C15H18BrNO2S/c1-11(15-3-2-8-20-15)17-9-13(18)10-19-14-6-4-12(16)5-7-14/h2-8,11,13,17-18H,9-10H2,1H3/t11-,13?/m1/s1.
What are the key properties of 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol?
1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol has a molecular weight of 356.29 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol is sourced from PubChem (CID 81408393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).