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

C14H16BrNS — CID 107629769

IUPAC3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline
SMILESCc1cc(CNc2cccc(Br)c2C)c(C)s1
InChIInChI=1S/C14H16BrNS/c1-9-7-12(11(3)17-9)8-16-14-6-4-5-13(15)10(14)2/h4-7,16H,8H2,1-3H3
InChIKeyLIMGRHDBHXBYFN-UHFFFAOYSA-N
MW310.26 g/mol
LogP5.05
Rot. Bonds3

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

3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline (PubChem CID 107629769) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline
PubChem CID107629769
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline
SMILESCc1cc(CNc2cccc(Br)c2C)c(C)s1
InChIInChI=1S/C14H16BrNS/c1-9-7-12(11(3)17-9)8-16-14-6-4-5-13(15)10(14)2/h4-7,16H,8H2,1-3H3
InChIKeyLIMGRHDBHXBYFN-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

Analyze 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418333
2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline
CID 82761487
3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107630419
2-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-3-methylaniline
CID 114251709
N-[(2-aminophenyl)methyl]-3-bromo-2-methylaniline
CID 107630212
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
CID 104857012
3-bromo-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 107634111
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103697075
N-[(2,5-dimethylthiophen-3-yl)methyl]-3,5-dimethylaniline
CID 54977763
ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
CID 63423353

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline (CID 107629769) is 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline is Cc1cc(CNc2cccc(Br)c2C)c(C)s1.
What is the InChIKey of 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline?
The InChIKey is LIMGRHDBHXBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-9-7-12(11(3)17-9)8-16-14-6-4-5-13(15)10(14)2/h4-7,16H,8H2,1-3H3.
What are the key properties of 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline?
3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-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 3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline is sourced from PubChem (CID 107629769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).