2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine

C11H10BrClN2S — CID 115469151

IUPAC2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCc1sccc1Br
InChIInChI=1S/C11H10BrClN2S/c12-8-3-4-16-11(8)6-15-10-5-7(13)1-2-9(10)14/h1-5,15H,6,14H2
InChIKeyMONMZXYNONPSTO-UHFFFAOYSA-N
MW317.64 g/mol
LogP4.36
Rot. Bonds3

About 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine

2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine (PubChem CID 115469151) has the molecular formula C11H10BrClN2S and a molecular weight of 317.64 g/mol. Its IUPAC name is 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
PubChem CID115469151
Molecular FormulaC11H10BrClN2S
Molecular Weight317.64 g/mol
Exact Mass315.94
IUPAC Name2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCc1sccc1Br
InChIInChI=1S/C11H10BrClN2S/c12-8-3-4-16-11(8)6-15-10-5-7(13)1-2-9(10)14/h1-5,15H,6,14H2
InChIKeyMONMZXYNONPSTO-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-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-chloro-N-(thiophen-2-ylmethyl)aniline
CID 1093316
4-chloro-N-(thiophen-3-ylmethyl)aniline
CID 3162059
1-[(4-Bromothiophen-2-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 2838135
4-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 6492096
3-chloro-4-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 964503
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-fluoroaniline
CID 28574719
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-fluoroaniline
CID 28938188
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938788
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-2-fluoroaniline
CID 28968829
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-fluoroaniline
CID 28973030
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoroaniline
CID 28973035
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-4-fluoroaniline
CID 29079639

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine (CID 115469151) is 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine is Nc1ccc(Cl)cc1NCc1sccc1Br.
What is the InChIKey of 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine?
The InChIKey is MONMZXYNONPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2S/c12-8-3-4-16-11(8)6-15-10-5-7(13)1-2-9(10)14/h1-5,15H,6,14H2.
What are the key properties of 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine?
2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine has a molecular weight of 317.64 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine is sourced from PubChem (CID 115469151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).