4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol

C12H18BrNO2S — CID 115746934

IUPAC4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(Cc1ccc(Br)s1)CC1(O)CCOCC1
InChIInChI=1S/C12H18BrNO2S/c1-14(8-10-2-3-11(13)17-10)9-12(15)4-6-16-7-5-12/h2-3,15H,4-9H2,1H3
InChIKeyBZXVXZMZGFJPSZ-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.48
Rot. Bonds4

About 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol

4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol (PubChem CID 115746934) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
PubChem CID115746934
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(Cc1ccc(Br)s1)CC1(O)CCOCC1
InChIInChI=1S/C12H18BrNO2S/c1-14(8-10-2-3-11(13)17-10)9-12(15)4-6-16-7-5-12/h2-3,15H,4-9H2,1H3
InChIKeyBZXVXZMZGFJPSZ-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-ethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746894
4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115749285
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxan-4-ol
CID 113269052
1-(5-bromothiophen-2-yl)-N-methyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]methanamine
CID 115246231
4-[[(2-chlorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 113269047
4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 114952780
4-[[(3,4-difluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746943
1-[(5-bromothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 62332796
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
4-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]oxan-4-ol
CID 114948809
4-[[methyl-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]methyl]oxan-4-ol
CID 114953269
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 114949366

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol (CID 115746934) is 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol is CN(Cc1ccc(Br)s1)CC1(O)CCOCC1.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
The InChIKey is BZXVXZMZGFJPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-14(8-10-2-3-11(13)17-10)9-12(15)4-6-16-7-5-12/h2-3,15H,4-9H2,1H3.
What are the key properties of 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol?
4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol has a molecular weight of 320.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 115746934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).