4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine

C13H15BrN2S — CID 115125536

IUPAC4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccsc1CCNc1ccc(Br)cc1N
InChIInChI=1S/C13H15BrN2S/c1-9-5-7-17-13(9)4-6-16-12-3-2-10(14)8-11(12)15/h2-3,5,7-8,16H,4,6,15H2,1H3
InChIKeyBIOAVKKMCQARDC-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.06
Rot. Bonds4

About 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine

4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 115125536) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
PubChem CID115125536
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccsc1CCNc1ccc(Br)cc1N
InChIInChI=1S/C13H15BrN2S/c1-9-5-7-17-13(9)4-6-16-12-3-2-10(14)8-11(12)15/h2-3,5,7-8,16H,4,6,15H2,1H3
InChIKeyBIOAVKKMCQARDC-UHFFFAOYSA-N
XLogP4.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-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

2-Amino 5-bromo-N-methyl-alpha-(3-methyl-2-thienyl)benzeneethaneamine
CID 10471536
4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
4-bromo-N-((thiophen-3-yl)methyl)aniline
CID 28456997
N-(3-bromo-4-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 1448698
4-bromo-N-[(E)-3-thiophen-2-ylprop-2-enyl]aniline
CID 176437179
4-bromo-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 4712435
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054426
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433734
4-bromo-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 28446555
4-bromo-2-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 28446557
N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-methylaniline
CID 28478317
N-[(5-bromothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
CID 28480160

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine (CID 115125536) is 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine is Cc1ccsc1CCNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is BIOAVKKMCQARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9-5-7-17-13(9)4-6-16-12-3-2-10(14)8-11(12)15/h2-3,5,7-8,16H,4,6,15H2,1H3.
What are the key properties of 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 311.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115125536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).