3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile

C15H15BrN2S — CID 106047150

IUPAC3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile
SMILESN#CCC(NCCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C15H15BrN2S/c16-15-7-6-13(19-15)9-11-18-14(8-10-17)12-4-2-1-3-5-12/h1-7,14,18H,8-9,11H2
InChIKeyUGKJKMUAXMOSFL-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.30
Rot. Bonds6

About 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile

3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile (PubChem CID 106047150) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile
PubChem CID106047150
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile
SMILESN#CCC(NCCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C15H15BrN2S/c16-15-7-6-13(19-15)9-11-18-14(8-10-17)12-4-2-1-3-5-12/h1-7,14,18H,8-9,11H2
InChIKeyUGKJKMUAXMOSFL-UHFFFAOYSA-N
XLogP4.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 106042970
3-[2-(5-bromothiophen-2-yl)ethylamino]pentanenitrile
CID 106047119
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
N-[2-(5-bromothiophen-2-yl)ethyl]-1-phenylpropan-2-amine
CID 106042494
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290
N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbutan-2-amine
CID 115712476
3-[(2-cyano-1-phenylethyl)amino]propanamide
CID 62779874
1-(1,3-benzothiazol-2-yl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 103778873
3-[2-(1-methylpyrazol-4-yl)ethylamino]-3-phenylpropanenitrile
CID 80689488
3-(2-methylbutylamino)-3-phenylpropanenitrile
CID 62778386
N-[2-(5-bromothiophen-2-yl)ethyl]-1-pyridin-2-ylethanamine
CID 113343837
N-[2-(5-bromothiophen-2-yl)ethyl]-2-cyanoacetamide
CID 104696927

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile (CID 106047150) is 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile is N#CCC(NCCc1ccc(Br)s1)c1ccccc1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile?
The InChIKey is UGKJKMUAXMOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c16-15-7-6-13(19-15)9-11-18-14(8-10-17)12-4-2-1-3-5-12/h1-7,14,18H,8-9,11H2.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile?
3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile has a molecular weight of 335.27 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 106047150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).