4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide

C14H14BrClN2OS — CID 106046852

IUPAC4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(CNCCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C14H14BrClN2OS/c15-13-4-3-11(20-13)5-6-18-8-10-2-1-9(14(17)19)7-12(10)16/h1-4,7,18H,5-6,8H2,(H2,17,19)
InChIKeyQXJHNSARLVHZRG-UHFFFAOYSA-N
MW373.70 g/mol
LogP3.60
Rot. Bonds6

About 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide

4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide (PubChem CID 106046852) has the molecular formula C14H14BrClN2OS and a molecular weight of 373.70 g/mol. Its IUPAC name is 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide
PubChem CID106046852
Molecular FormulaC14H14BrClN2OS
Molecular Weight373.70 g/mol
Exact Mass371.97
IUPAC Name4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(CNCCc2ccc(Br)s2)c(Cl)c1
InChIInChI=1S/C14H14BrClN2OS/c15-13-4-3-11(20-13)5-6-18-8-10-2-1-9(14(17)19)7-12(10)16/h1-4,7,18H,5-6,8H2,(H2,17,19)
InChIKeyQXJHNSARLVHZRG-UHFFFAOYSA-N
XLogP3.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
CID 114140449
4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-3-chlorobenzamide
CID 102664164
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
3-chloro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzamide
CID 102665048
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide?
The IUPAC name of 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide (CID 106046852) is 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide is NC(=O)c1ccc(CNCCc2ccc(Br)s2)c(Cl)c1.
What is the InChIKey of 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide?
The InChIKey is QXJHNSARLVHZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2OS/c15-13-4-3-11(20-13)5-6-18-8-10-2-1-9(14(17)19)7-12(10)16/h1-4,7,18H,5-6,8H2,(H2,17,19).
What are the key properties of 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide?
4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide has a molecular weight of 373.70 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-3-chlorobenzamide is sourced from PubChem (CID 106046852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).