3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile

C18H20N2OS — CID 168972913

IUPAC3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile
SMILESCOc1cc(C#N)ccc1CCNCc1ccccc1SC
InChIInChI=1S/C18H20N2OS/c1-21-17-11-14(12-19)7-8-15(17)9-10-20-13-16-5-3-4-6-18(16)22-2/h3-8,11,20H,9-10,13H2,1-2H3
InChIKeyPHCMUCDRRWAXLR-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.62
Rot. Bonds7

About 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile

3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile (PubChem CID 168972913) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile
PubChem CID168972913
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile
SMILESCOc1cc(C#N)ccc1CCNCc1ccccc1SC
InChIInChI=1S/C18H20N2OS/c1-21-17-11-14(12-19)7-8-15(17)9-10-20-13-16-5-3-4-6-18(16)22-2/h3-8,11,20H,9-10,13H2,1-2H3
InChIKeyPHCMUCDRRWAXLR-UHFFFAOYSA-N
XLogP3.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.62
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

3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498691
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
3-methoxy-4-(3-oxobutyl)benzonitrile
CID 139369658
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
2-(2,5-dimethoxy-4-propylphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 165123651
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile (CID 168972913) is 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile is COc1cc(C#N)ccc1CCNCc1ccccc1SC.
What is the InChIKey of 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile?
The InChIKey is PHCMUCDRRWAXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-21-17-11-14(12-19)7-8-15(17)9-10-20-13-16-5-3-4-6-18(16)22-2/h3-8,11,20H,9-10,13H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile?
3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile has a molecular weight of 312.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[(2-methylsulfanylphenyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 168972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).