3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline

C12H12BrNS — CID 116925874

IUPAC3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
SMILESCNc1cccc(Cc2ccc(Br)s2)c1
InChIInChI=1S/C12H12BrNS/c1-14-10-4-2-3-9(7-10)8-11-5-6-12(13)15-11/h2-7,14H,8H2,1H3
InChIKeyCSGGTDNSOMOFDG-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.14
Rot. Bonds3

About 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline

3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline (PubChem CID 116925874) has the molecular formula C12H12BrNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
PubChem CID116925874
Molecular FormulaC12H12BrNS
Molecular Weight282.21 g/mol
Exact Mass280.99
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
SMILESCNc1cccc(Cc2ccc(Br)s2)c1
InChIInChI=1S/C12H12BrNS/c1-14-10-4-2-3-9(7-10)8-11-5-6-12(13)15-11/h2-7,14H,8H2,1H3
InChIKeyCSGGTDNSOMOFDG-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
CID 115212276
3-(bromomethyl)-N-methylaniline
CID 147410245
2-[3-[(5-bromothiophen-2-yl)methyl]phenyl]propanoic acid
CID 84606441
N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 75385435
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111066974
2-[(3-bromophenyl)methyl]-5-methylthiophene
CID 23103385
N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691850
3-(methoxymethyl)-N-methylaniline
CID 23080905
5-[(3-chlorophenyl)methyl]-N-methylthiophen-2-amine
CID 67119709
N-methyl-3-[(2,4,5-trimethylphenyl)methyl]aniline
CID 116925902
2-[(3-bromophenyl)methyl]-3-(5-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 63522640
3-[[(4-bromophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212240

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline (CID 116925874) is 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline is CNc1cccc(Cc2ccc(Br)s2)c1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline?
The InChIKey is CSGGTDNSOMOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNS/c1-14-10-4-2-3-9(7-10)8-11-5-6-12(13)15-11/h2-7,14H,8H2,1H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline?
3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline has a molecular weight of 282.21 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline is sourced from PubChem (CID 116925874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).