4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol

C12H18BrNO2S — CID 81130592

IUPAC4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol
SMILESCC(NCC1(O)CCOCC1)c1sccc1Br
InChIInChI=1S/C12H18BrNO2S/c1-9(11-10(13)2-7-17-11)14-8-12(15)3-5-16-6-4-12/h2,7,9,14-15H,3-6,8H2,1H3
InChIKeyKVMNNUUAIGWHRU-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.70
Rot. Bonds4

About 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol

4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol (PubChem CID 81130592) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol
PubChem CID81130592
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol
SMILESCC(NCC1(O)CCOCC1)c1sccc1Br
InChIInChI=1S/C12H18BrNO2S/c1-9(11-10(13)2-7-17-11)14-8-12(15)3-5-16-6-4-12/h2,7,9,14-15H,3-6,8H2,1H3
InChIKeyKVMNNUUAIGWHRU-UHFFFAOYSA-N
XLogP2.70
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-thiophen-3-ylethylamino)methyl]oxan-4-ol
CID 81130842
4-[[1-(3-bromophenyl)ethylamino]methyl]oxan-4-ol
CID 79140113
4-[[1-(4-ethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81130776
4-[1-[(4-hydroxyoxan-4-yl)methylamino]ethyl]benzonitrile
CID 81131112
N-[1-(3-bromothiophen-2-yl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43779525
4-[[1-(2,5-dimethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81131119
4-[[1-(2-methylpyrazol-3-yl)ethylamino]methyl]oxan-4-ol
CID 106757942
(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 100679283
N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891113
N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765142
3-[(1-thiophen-3-ylethylamino)methyl]oxolan-3-ol
CID 115896443
4-[1-(3-bromothiophen-2-yl)ethylamino]-3-methylbutan-1-ol
CID 66092233

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol (CID 81130592) is 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol is CC(NCC1(O)CCOCC1)c1sccc1Br.
What is the InChIKey of 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol?
The InChIKey is KVMNNUUAIGWHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9(11-10(13)2-7-17-11)14-8-12(15)3-5-16-6-4-12/h2,7,9,14-15H,3-6,8H2,1H3.
What are the key properties of 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol?
4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol has a molecular weight of 320.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]oxan-4-ol is sourced from PubChem (CID 81130592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).