2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine

C12H12BrClN2S — CID 107466105

IUPAC2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccc(Br)s1)c1cc(Cl)ccc1N
InChIInChI=1S/C12H12BrClN2S/c1-16(7-9-3-5-12(13)17-9)11-6-8(14)2-4-10(11)15/h2-6H,7,15H2,1H3
InChIKeyXGXWBVDJQCAZFJ-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.38
Rot. Bonds3

About 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine

2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine (PubChem CID 107466105) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
PubChem CID107466105
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1ccc(Br)s1)c1cc(Cl)ccc1N
InChIInChI=1S/C12H12BrClN2S/c1-16(7-9-3-5-12(13)17-9)11-6-8(14)2-4-10(11)15/h2-6H,7,15H2,1H3
InChIKeyXGXWBVDJQCAZFJ-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine 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

4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299
2-N-[(4-bromo-2-chlorophenyl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
CID 107466018
4-N-[(5-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123916
2-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N,4-dimethylbenzene-1,2-diamine
CID 115126441
N-(2-amino-5-chlorophenyl)-5-bromo-N-methylthiophene-2-sulfonamide
CID 107465906
4-chloro-2-N-methyl-2-N-(pyrimidin-2-ylmethyl)benzene-1,2-diamine
CID 107466001
4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040
4-chloro-2-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466084
4-chloro-2-N-[(2-chloro-3-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466083
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
CID 61295641
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine (CID 107466105) is 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine is CN(Cc1ccc(Br)s1)c1cc(Cl)ccc1N.
What is the InChIKey of 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine?
The InChIKey is XGXWBVDJQCAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-16(7-9-3-5-12(13)17-9)11-6-8(14)2-4-10(11)15/h2-6H,7,15H2,1H3.
What are the key properties of 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine?
2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine has a molecular weight of 331.67 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 107466105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).