5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile

C15H15BrN2S — CID 115675377

IUPAC5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile
SMILESCCC(NCc1ccc(C#N)s1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-2-15(11-3-5-12(16)6-4-11)18-10-14-8-7-13(9-17)19-14/h3-8,15,18H,2,10H2,1H3
InChIKeyLDWLBUQBYMBJOE-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.62
Rot. Bonds5

About 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile

5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675377) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675377
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile
SMILESCCC(NCc1ccc(C#N)s1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-2-15(11-3-5-12(16)6-4-11)18-10-14-8-7-13(9-17)19-14/h3-8,15,18H,2,10H2,1H3
InChIKeyLDWLBUQBYMBJOE-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(4-methylphenyl)propylamino]methyl]thiophene-2-carbonitrile
CID 115675381
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
5-[4-[1-(ethylamino)propyl]phenyl]thiophene-2-carbonitrile
CID 55030255
5-[(1-cyanopropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 104586907
1-(4-bromophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103787159
1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine
CID 79420232
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675860
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675962
1-(4-bromophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663960
1-(4-bromophenyl)-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 60664059

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile (CID 115675377) is 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile is CCC(NCc1ccc(C#N)s1)c1ccc(Br)cc1.
What is the InChIKey of 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is LDWLBUQBYMBJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-2-15(11-3-5-12(16)6-4-11)18-10-14-8-7-13(9-17)19-14/h3-8,15,18H,2,10H2,1H3.
What are the key properties of 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile?
5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 335.27 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).