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

C12H18BrNO2S — CID 103061385

IUPAC3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(Cc1cc(Br)cs1)CC1COCCC1O
InChIInChI=1S/C12H18BrNO2S/c1-14(6-11-4-10(13)8-17-11)5-9-7-16-3-2-12(9)15/h4,8-9,12,15H,2-3,5-7H2,1H3
InChIKeyGOKQJCXZXJROSK-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.34
Rot. Bonds4

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

3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol (PubChem CID 103061385) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
PubChem CID103061385
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(Cc1cc(Br)cs1)CC1COCCC1O
InChIInChI=1S/C12H18BrNO2S/c1-14(6-11-4-10(13)8-17-11)5-9-7-16-3-2-12(9)15/h4,8-9,12,15H,2-3,5-7H2,1H3
InChIKeyGOKQJCXZXJROSK-UHFFFAOYSA-N
XLogP2.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol with MolForge

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63864847
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221598
N-[(4-bromothiophen-2-yl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 63458492
3-[[2,2-dimethylpropyl(methyl)amino]methyl]oxan-4-ol
CID 103061455
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 103061404
3-[[butyl(methyl)amino]methyl]oxan-4-ol
CID 103061166
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N-propylcyclopentan-1-amine
CID 62609628
3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214
3-[(dipropylamino)methyl]oxan-4-ol
CID 103061158
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N,4-diethylcyclohexan-1-amine
CID 63494795
3-[[3-methoxypropyl(methyl)amino]methyl]oxan-4-ol
CID 103061552

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
The IUPAC name of 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol (CID 103061385) is 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol is CN(Cc1cc(Br)cs1)CC1COCCC1O.
What is the InChIKey of 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
The InChIKey is GOKQJCXZXJROSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-14(6-11-4-10(13)8-17-11)5-9-7-16-3-2-12(9)15/h4,8-9,12,15H,2-3,5-7H2,1H3.
What are the key properties of 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol has a molecular weight of 320.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 103061385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).