2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline

C13H14BrClN2S — CID 113335086

IUPAC2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1ccc(Br)c(N)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H14BrClN2S/c1-17(8-10-3-5-13(15)18-10)7-9-2-4-11(14)12(16)6-9/h2-6H,7-8,16H2,1H3
InChIKeySEILJJUCNVYDDX-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.38
Rot. Bonds4

About 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline

2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline (PubChem CID 113335086) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
PubChem CID113335086
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC Name2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1ccc(Br)c(N)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H14BrClN2S/c1-17(8-10-3-5-13(15)18-10)7-9-2-4-11(14)12(16)6-9/h2-6H,7-8,16H2,1H3
InChIKeySEILJJUCNVYDDX-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
CID 61438284
2-bromo-5-[[(4-chlorophenyl)methyl-methylamino]methyl]aniline
CID 115557065
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-(4-trimethylsilylphenyl)methanamine
CID 103438323
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]naphthalen-2-amine
CID 61439853
[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]furan-3-yl]methanamine
CID 55073926
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788790
2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 113335112
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 115557082
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline
CID 62182642
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 63883391

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline?
The IUPAC name of 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline (CID 113335086) is 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline is CN(Cc1ccc(Br)c(N)c1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline?
The InChIKey is SEILJJUCNVYDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-17(8-10-3-5-13(15)18-10)7-9-2-4-11(14)12(16)6-9/h2-6H,7-8,16H2,1H3.
What are the key properties of 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline?
2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline has a molecular weight of 345.69 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 113335086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).