N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline

C13H9Br2NS — CID 102829922

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H9Br2NS/c1-2-9-4-3-5-10(6-9)16-8-11-7-12(14)13(15)17-11/h1,3-7,16H,8H2
InChIKeyQZNAAFPXQYAVPP-UHFFFAOYSA-N
MW371.10 g/mol
LogP4.87
Rot. Bonds3

About N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline

N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline (PubChem CID 102829922) has the molecular formula C13H9Br2NS and a molecular weight of 371.10 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline
PubChem CID102829922
Molecular FormulaC13H9Br2NS
Molecular Weight371.10 g/mol
Exact Mass368.88
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H9Br2NS/c1-2-9-4-3-5-10(6-9)16-8-11-7-12(14)13(15)17-11/h1,3-7,16H,8H2
InChIKeyQZNAAFPXQYAVPP-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.10
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
3-[(4,5-dibromothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 102833214
N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
CID 102833729
3-[(4,5-dibromothiophen-2-yl)methylamino]-N-propylbenzamide
CID 102831885
N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 102832323
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylpyrimidin-5-amine
CID 102833111
4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 102836202

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline (CID 102829922) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline is C#Cc1cccc(NCc2cc(Br)c(Br)s2)c1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline?
The InChIKey is QZNAAFPXQYAVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NS/c1-2-9-4-3-5-10(6-9)16-8-11-7-12(14)13(15)17-11/h1,3-7,16H,8H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline has a molecular weight of 371.10 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethynylaniline is sourced from PubChem (CID 102829922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).