3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile

C16H17ClN2S — CID 102664299

IUPAC3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
SMILESCCCC(NCc1ccc(C#N)cc1Cl)c1cccs1
InChIInChI=1S/C16H17ClN2S/c1-2-4-15(16-5-3-8-20-16)19-11-13-7-6-12(10-18)9-14(13)17/h3,5-9,15,19H,2,4,11H2,1H3
InChIKeyLCSIZNYJRBLIPB-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.90
Rot. Bonds6

About 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile

3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile (PubChem CID 102664299) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
PubChem CID102664299
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
SMILESCCCC(NCc1ccc(C#N)cc1Cl)c1cccs1
InChIInChI=1S/C16H17ClN2S/c1-2-4-15(16-5-3-8-20-16)19-11-13-7-6-12(10-18)9-14(13)17/h3,5-9,15,19H,2,4,11H2,1H3
InChIKeyLCSIZNYJRBLIPB-UHFFFAOYSA-N
XLogP4.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
CID 102664298
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
CID 103792753
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 104815944
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102876330

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile (CID 102664299) is 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile is CCCC(NCc1ccc(C#N)cc1Cl)c1cccs1.
What is the InChIKey of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile?
The InChIKey is LCSIZNYJRBLIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-2-4-15(16-5-3-8-20-16)19-11-13-7-6-12(10-18)9-14(13)17/h3,5-9,15,19H,2,4,11H2,1H3.
What are the key properties of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile?
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile has a molecular weight of 304.85 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 102664299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).