2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile

C17H18N2OS — CID 43721178

IUPAC2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
SMILESCSc1ccc(C(C)Nc2cccc(OCC#N)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-13(14-6-8-17(21-2)9-7-14)19-15-4-3-5-16(12-15)20-11-10-18/h3-9,12-13,19H,11H2,1-2H3
InChIKeySPLRNNZLACUUEM-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.48
Rot. Bonds6

About 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile

2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile (PubChem CID 43721178) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
PubChem CID43721178
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
SMILESCSc1ccc(C(C)Nc2cccc(OCC#N)c2)cc1
InChIInChI=1S/C17H18N2OS/c1-13(14-6-8-17(21-2)9-7-14)19-15-4-3-5-16(12-15)20-11-10-18/h3-9,12-13,19H,11H2,1-2H3
InChIKeySPLRNNZLACUUEM-UHFFFAOYSA-N
XLogP4.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
CID 43721240
2-[3-[1-(2-fluorophenyl)ethylamino]phenoxy]acetonitrile
CID 43721226
2-[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenoxy]acetonitrile
CID 43784671
2-[3-[1-(5-bromofuran-2-yl)ethylamino]phenoxy]acetonitrile
CID 104652526
2-[3-[1-(4-methylphenyl)propylamino]phenoxy]acetonitrile
CID 43721247
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
2-[3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethylamino]phenoxy]acetonitrile
CID 43721074
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile (CID 43721178) is 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile is CSc1ccc(C(C)Nc2cccc(OCC#N)c2)cc1.
What is the InChIKey of 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile?
The InChIKey is SPLRNNZLACUUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13(14-6-8-17(21-2)9-7-14)19-15-4-3-5-16(12-15)20-11-10-18/h3-9,12-13,19H,11H2,1-2H3.
What are the key properties of 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile?
2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile has a molecular weight of 298.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).