3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile

C12H15BrN2OS — CID 115248203

IUPAC3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
SMILESCN(CCc1ccc(Br)s1)CC1(C#N)COC1
InChIInChI=1S/C12H15BrN2OS/c1-15(7-12(6-14)8-16-9-12)5-4-10-2-3-11(13)17-10/h2-3H,4-5,7-9H2,1H3
InChIKeyOLSOQRSGUCGHQD-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.53
Rot. Bonds5

About 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile

3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248203) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248203
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
SMILESCN(CCc1ccc(Br)s1)CC1(C#N)COC1
InChIInChI=1S/C12H15BrN2OS/c1-15(7-12(6-14)8-16-9-12)5-4-10-2-3-11(13)17-10/h2-3H,4-5,7-9H2,1H3
InChIKeyOLSOQRSGUCGHQD-UHFFFAOYSA-N
XLogP2.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248197
3-[[2-(3-methoxyphenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248223
N-[2-(5-bromothiophen-2-yl)ethyl]-1-cyano-N-methylcyclobutane-1-carboxamide
CID 115183388
N'-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197440
3-[[(4-chlorophenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248060
3-[[2-cyclobutylethyl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115248232
3-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248057
3-[(N,4-dimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247842
3-[(4-ethylsulfanyl-N-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247904
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 78989434
2-(5-bromothiophen-2-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 115209420
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile (CID 115248203) is 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile is CN(CCc1ccc(Br)s1)CC1(C#N)COC1.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is OLSOQRSGUCGHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-15(7-12(6-14)8-16-9-12)5-4-10-2-3-11(13)17-10/h2-3H,4-5,7-9H2,1H3.
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 315.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromothiophen-2-yl)ethyl-methylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).