4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline

C13H13Br2NS — CID 102830288

IUPAC4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
SMILESCc1cc(NCc2cc(Br)c(C)s2)ccc1Br
InChIInChI=1S/C13H13Br2NS/c1-8-5-10(3-4-12(8)14)16-7-11-6-13(15)9(2)17-11/h3-6,16H,7H2,1-2H3
InChIKeyUHRMBWWSGOIXFO-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.50
Rot. Bonds3

About 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline

4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline (PubChem CID 102830288) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
PubChem CID102830288
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC Name4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
SMILESCc1cc(NCc2cc(Br)c(C)s2)ccc1Br
InChIInChI=1S/C13H13Br2NS/c1-8-5-10(3-4-12(8)14)16-7-11-6-13(15)9(2)17-11/h3-6,16H,7H2,1-2H3
InChIKeyUHRMBWWSGOIXFO-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.13
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
5-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2-methylisoindole-1,3-dione
CID 102830215
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 102831114
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 102831451
5-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 102832425
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1H-indazol-5-amine
CID 102832434
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
4-bromo-N-[(2-bromophenyl)methyl]-3-methylaniline
CID 28537521
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 102832400

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline (CID 102830288) is 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline is Cc1cc(NCc2cc(Br)c(C)s2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline?
The InChIKey is UHRMBWWSGOIXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-8-5-10(3-4-12(8)14)16-7-11-6-13(15)9(2)17-11/h3-6,16H,7H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline?
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline has a molecular weight of 375.13 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 102830288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).