5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile

C14H13ClN2S — CID 115675333

IUPAC5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H13ClN2S/c15-12-3-1-11(2-4-12)7-8-17-10-14-6-5-13(9-16)18-14/h1-6,17H,7-8,10H2
InChIKeyIIAMQGABFQNVJW-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.61
Rot. Bonds5

About 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile

5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile (PubChem CID 115675333) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
PubChem CID115675333
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C14H13ClN2S/c15-12-3-1-11(2-4-12)7-8-17-10-14-6-5-13(9-16)18-14/h1-6,17H,7-8,10H2
InChIKeyIIAMQGABFQNVJW-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
5-[(pentylamino)methyl]thiophene-2-carbonitrile
CID 115675351
5-[[(4-methylphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675383
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
5-[[[(E)-pent-3-enyl]amino]methyl]thiophene-2-carbonitrile
CID 115675888
5-[(2-ethoxyethylamino)methyl]thiophene-2-carbonitrile
CID 115675598
2-(4-chlorophenyl)-N-[[5-(2-chloropyrimidin-4-yl)thiophen-2-yl]methyl]ethanamine
CID 59856964
5-[(2-prop-2-ynylsulfanylethylamino)methyl]thiophene-2-carbonitrile
CID 115675923
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 102830826
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile (CID 115675333) is 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNCCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile?
The InChIKey is IIAMQGABFQNVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-12-3-1-11(2-4-12)7-8-17-10-14-6-5-13(9-16)18-14/h1-6,17H,7-8,10H2.
What are the key properties of 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile?
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile has a molecular weight of 276.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).