3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile

C15H15BrN2S — CID 155960973

IUPAC3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile
SMILESCC(NCCc1ccsc1Br)c1cccc(C#N)c1
InChIInChI=1S/C15H15BrN2S/c1-11(14-4-2-3-12(9-14)10-17)18-7-5-13-6-8-19-15(13)16/h2-4,6,8-9,11,18H,5,7H2,1H3
InChIKeyGAGOMPABSVSSBA-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.28
Rot. Bonds5

About 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile

3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile (PubChem CID 155960973) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile
PubChem CID155960973
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile
SMILESCC(NCCc1ccsc1Br)c1cccc(C#N)c1
InChIInChI=1S/C15H15BrN2S/c1-11(14-4-2-3-12(9-14)10-17)18-7-5-13-6-8-19-15(13)16/h2-4,6,8-9,11,18H,5,7H2,1H3
InChIKeyGAGOMPABSVSSBA-UHFFFAOYSA-N
XLogP4.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]benzonitrile
CID 54913077
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115905342

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile (CID 155960973) is 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile is CC(NCCc1ccsc1Br)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile?
The InChIKey is GAGOMPABSVSSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-11(14-4-2-3-12(9-14)10-17)18-7-5-13-6-8-19-15(13)16/h2-4,6,8-9,11,18H,5,7H2,1H3.
What are the key properties of 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile?
3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile has a molecular weight of 335.27 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-bromothiophen-3-yl)ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 155960973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).