4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

C13H14BrClN2S — CID 54865415

IUPAC4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2csc(Br)c2)cc1Cl
InChIInChI=1S/C13H14BrClN2S/c1-17(2)12-4-3-10(6-11(12)15)16-7-9-5-13(14)18-8-9/h3-6,8,16H,7H2,1-2H3
InChIKeyZHCRNKRMJOREOA-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.84
Rot. Bonds4

About 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 54865415) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID54865415
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC Name4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2csc(Br)c2)cc1Cl
InChIInChI=1S/C13H14BrClN2S/c1-17(2)12-4-3-10(6-11(12)15)16-7-9-5-13(14)18-8-9/h3-6,8,16H,7H2,1-2H3
InChIKeyZHCRNKRMJOREOA-UHFFFAOYSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-fluoroaniline
CID 28938188
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-2-fluoroaniline
CID 28968829
3-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 28969070
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 28972849
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-[(5-bromothiophen-2-yl)methyl]-2-chloro-5-(trifluoromethyl)aniline
CID 29032035
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-4-fluoroaniline
CID 29079639
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-4-fluoroaniline
CID 29079776
2-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29080096
3-chloro-4-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 43119253

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (CID 54865415) is 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NCc2csc(Br)c2)cc1Cl.
What is the InChIKey of 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is ZHCRNKRMJOREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-17(2)12-4-3-10(6-11(12)15)16-7-9-5-13(14)18-8-9/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 345.69 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 54865415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).