3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline

C14H17BrN2S — CID 115212023

IUPAC3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
SMILESCN(CCc1cc(Br)cs1)Cc1cccc(N)c1
InChIInChI=1S/C14H17BrN2S/c1-17(6-5-14-8-12(15)10-18-14)9-11-3-2-4-13(16)7-11/h2-4,7-8,10H,5-6,9,16H2,1H3
InChIKeyFSXADNOIBMLJMK-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.77
Rot. Bonds5

About 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline

3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline (PubChem CID 115212023) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
PubChem CID115212023
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
SMILESCN(CCc1cc(Br)cs1)Cc1cccc(N)c1
InChIInChI=1S/C14H17BrN2S/c1-17(6-5-14-8-12(15)10-18-14)9-11-3-2-4-13(16)7-11/h2-4,7-8,10H,5-6,9,16H2,1H3
InChIKeyFSXADNOIBMLJMK-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.77
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

1-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylmethanesulfonamide
CID 61109757
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
CID 65348148
1-N-[2-(4-bromothiophen-2-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136279
2-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 106591084
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
CID 63189170
3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383732
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164
3-[[(5-ethylthiophen-2-yl)methyl-methylamino]methyl]aniline
CID 43383747
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944
3-[[2-cyclobutylethyl(methyl)amino]methyl]aniline
CID 115212038

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline?
The IUPAC name of 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline (CID 115212023) is 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline.
What is the SMILES notation for 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline?
The canonical SMILES for 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline is CN(CCc1cc(Br)cs1)Cc1cccc(N)c1.
What is the InChIKey of 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline?
The InChIKey is FSXADNOIBMLJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-17(6-5-14-8-12(15)10-18-14)9-11-3-2-4-13(16)7-11/h2-4,7-8,10H,5-6,9,16H2,1H3.
What are the key properties of 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline?
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline has a molecular weight of 325.28 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline is sourced from PubChem (CID 115212023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).