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

C12H11Br2NS — CID 63488263

IUPAC4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NCc1sccc1Br
InChIInChI=1S/C12H11Br2NS/c1-8-6-9(13)2-3-11(8)15-7-12-10(14)4-5-16-12/h2-6,15H,7H2,1H3
InChIKeyHKJPEABNRUMMTM-UHFFFAOYSA-N
MW361.10 g/mol
LogP5.19
Rot. Bonds3

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

4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline (PubChem CID 63488263) has the molecular formula C12H11Br2NS and a molecular weight of 361.10 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
PubChem CID63488263
Molecular FormulaC12H11Br2NS
Molecular Weight361.10 g/mol
Exact Mass358.90
IUPAC Name4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NCc1sccc1Br
InChIInChI=1S/C12H11Br2NS/c1-8-6-9(13)2-3-11(8)15-7-12-10(14)4-5-16-12/h2-6,15H,7H2,1H3
InChIKeyHKJPEABNRUMMTM-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.10
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103192805
N-[4-[(3-bromothiophen-2-yl)methylamino]-2-methylphenyl]acetamide
CID 115379864
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 115380178
N-(4-bromo-2-methylphenyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106057534
N-[(3-bromothiophen-2-yl)methyl]-8-methylquinolin-5-amine
CID 115380059
4-bromo-N-ethyl-2-methylaniline
CID 23053407
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline (CID 63488263) is 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline is Cc1cc(Br)ccc1NCc1sccc1Br.
What is the InChIKey of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline?
The InChIKey is HKJPEABNRUMMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NS/c1-8-6-9(13)2-3-11(8)15-7-12-10(14)4-5-16-12/h2-6,15H,7H2,1H3.
What are the key properties of 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline?
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline has a molecular weight of 361.10 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline is sourced from PubChem (CID 63488263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).