4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile

C14H13ClN2S — CID 79420315

IUPAC4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1cc(Cl)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C14H13ClN2S/c1-10(12-4-2-11(7-16)3-5-12)17-8-14-6-13(15)9-18-14/h2-6,9-10,17H,8H2,1H3
InChIKeyHXNQFIGUEVMNLN-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.12
Rot. Bonds4

About 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile

4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile (PubChem CID 79420315) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile
PubChem CID79420315
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1cc(Cl)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C14H13ClN2S/c1-10(12-4-2-11(7-16)3-5-12)17-8-14-6-13(15)9-18-14/h2-6,9-10,17H,8H2,1H3
InChIKeyHXNQFIGUEVMNLN-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81352477
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylphenyl)ethanamine
CID 79419624
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 79427378
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 79419866
N-[(4-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 79420654
5-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79538677
N-[(4-bromothiophen-2-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43223373
4-[1-[(2-chlorophenyl)methylamino]ethyl]benzonitrile
CID 43192680
(1R)-1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81377663
5-[[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79539168
N-[(4-chlorothiophen-2-yl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 79419831
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile (CID 79420315) is 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile is CC(NCc1cc(Cl)cs1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile?
The InChIKey is HXNQFIGUEVMNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-10(12-4-2-11(7-16)3-5-12)17-8-14-6-13(15)9-18-14/h2-6,9-10,17H,8H2,1H3.
What are the key properties of 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile?
4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile has a molecular weight of 276.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorothiophen-2-yl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 79420315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).