1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol

C14H15Br2NO2S — CID 60744441

IUPAC1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
SMILESOC(CNCc1ccc(Br)s1)COc1ccc(Br)cc1
InChIInChI=1S/C14H15Br2NO2S/c15-10-1-3-12(4-2-10)19-9-11(18)7-17-8-13-5-6-14(16)20-13/h1-6,11,17-18H,7-9H2
InChIKeyWHHLJCSHQLAHHH-UHFFFAOYSA-N
MW421.15 g/mol
LogP3.80
Rot. Bonds7

About 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol

1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol (PubChem CID 60744441) has the molecular formula C14H15Br2NO2S and a molecular weight of 421.15 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
PubChem CID60744441
Molecular FormulaC14H15Br2NO2S
Molecular Weight421.15 g/mol
Exact Mass418.92
IUPAC Name1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
SMILESOC(CNCc1ccc(Br)s1)COc1ccc(Br)cc1
InChIInChI=1S/C14H15Br2NO2S/c15-10-1-3-12(4-2-10)19-9-11(18)7-17-8-13-5-6-14(16)20-13/h1-6,11,17-18H,7-9H2
InChIKeyWHHLJCSHQLAHHH-UHFFFAOYSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.15
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
CID 60743700
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 60744071
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60743812
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
1-(4-ethylphenoxy)-3-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 60969765
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
CID 115359902
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol (CID 60744441) is 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol is OC(CNCc1ccc(Br)s1)COc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol?
The InChIKey is WHHLJCSHQLAHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO2S/c15-10-1-3-12(4-2-10)19-9-11(18)7-17-8-13-5-6-14(16)20-13/h1-6,11,17-18H,7-9H2.
What are the key properties of 1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol?
1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol has a molecular weight of 421.15 g/mol, XLogP of 3.80, 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-[(5-bromothiophen-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 60744441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).