5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile

C15H16N2OS — CID 103724162

IUPAC5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCOc1cccc(CCNCc2cc(C#N)cs2)c1
InChIInChI=1S/C15H16N2OS/c1-18-14-4-2-3-12(7-14)5-6-17-10-15-8-13(9-16)11-19-15/h2-4,7-8,11,17H,5-6,10H2,1H3
InChIKeyOLZAZIRTEKRBHP-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.96
Rot. Bonds6

About 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 103724162) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID103724162
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCOc1cccc(CCNCc2cc(C#N)cs2)c1
InChIInChI=1S/C15H16N2OS/c1-18-14-4-2-3-12(7-14)5-6-17-10-15-8-13(9-16)11-19-15/h2-4,7-8,11,17H,5-6,10H2,1H3
InChIKeyOLZAZIRTEKRBHP-UHFFFAOYSA-N
XLogP2.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
CID 79614452
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81376652
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile (CID 103724162) is 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile is COc1cccc(CCNCc2cc(C#N)cs2)c1.
What is the InChIKey of 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is OLZAZIRTEKRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-18-14-4-2-3-12(7-14)5-6-17-10-15-8-13(9-16)11-19-15/h2-4,7-8,11,17H,5-6,10H2,1H3.
What are the key properties of 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 103724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).