2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide

C15H16BrClN2OS — CID 102833022

IUPAC2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(NCc2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C15H16BrClN2OS/c1-19(2)14(20)7-10-3-5-11(6-4-10)18-9-12-8-13(16)15(17)21-12/h3-6,8,18H,7,9H2,1-2H3
InChIKeyQNUPGLXXRQDGDE-UHFFFAOYSA-N
MW387.73 g/mol
LogP4.41
Rot. Bonds5

About 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide

2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide (PubChem CID 102833022) has the molecular formula C15H16BrClN2OS and a molecular weight of 387.73 g/mol. Its IUPAC name is 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
PubChem CID102833022
Molecular FormulaC15H16BrClN2OS
Molecular Weight387.73 g/mol
Exact Mass385.99
IUPAC Name2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(NCc2cc(Br)c(Cl)s2)cc1
InChIInChI=1S/C15H16BrClN2OS/c1-19(2)14(20)7-10-3-5-11(6-4-10)18-9-12-8-13(16)15(17)21-12/h3-6,8,18H,7,9H2,1-2H3
InChIKeyQNUPGLXXRQDGDE-UHFFFAOYSA-N
XLogP4.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.73
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-bromophenyl)methylamino]phenyl]-N,N-dimethylacetamide
CID 43720767
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
2-[4-[(5-bromofuran-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 43720757
propyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzoate
CID 102831512
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N,N-dimethyl-2-[4-(thiophen-3-ylmethylamino)phenyl]acetamide
CID 43720754
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891
5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
CID 102831933
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide (CID 102833022) is 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(NCc2cc(Br)c(Cl)s2)cc1.
What is the InChIKey of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide?
The InChIKey is QNUPGLXXRQDGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2OS/c1-19(2)14(20)7-10-3-5-11(6-4-10)18-9-12-8-13(16)15(17)21-12/h3-6,8,18H,7,9H2,1-2H3.
What are the key properties of 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide?
2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide has a molecular weight of 387.73 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 102833022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).