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

C14H16BrNS — CID 63418333

IUPAC2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(C)sc2C)c(Br)c1
InChIInChI=1S/C14H16BrNS/c1-9-4-5-14(13(15)6-9)16-8-12-7-10(2)17-11(12)3/h4-7,16H,8H2,1-3H3
InChIKeyRACWJJIBEAGJJY-UHFFFAOYSA-N
MW310.26 g/mol
LogP5.05
Rot. Bonds3

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

2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline (PubChem CID 63418333) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
PubChem CID63418333
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc(C)sc2C)c(Br)c1
InChIInChI=1S/C14H16BrNS/c1-9-4-5-14(13(15)6-9)16-8-12-7-10(2)17-11(12)3/h4-7,16H,8H2,1-3H3
InChIKeyRACWJJIBEAGJJY-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline
CID 82761487
3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline
CID 107629769
N-[(2,5-dimethylthiophen-3-yl)methyl]-3,5-dimethylaniline
CID 54977763
2,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 55198626
N-benzyl-2-bromo-4-methylaniline
CID 11242845
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
CID 28972854
2-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-3-methylaniline
CID 114251709
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66480735
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
2-bromo-4-methyl-N-(2-methylbutyl)aniline
CID 43111742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline (CID 63418333) is 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline is Cc1ccc(NCc2cc(C)sc2C)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline?
The InChIKey is RACWJJIBEAGJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-9-4-5-14(13(15)6-9)16-8-12-7-10(2)17-11(12)3/h4-7,16H,8H2,1-3H3.
What are the key properties of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline?
2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline has a molecular weight of 310.26 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline is sourced from PubChem (CID 63418333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).