4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile

C19H22N2OS — CID 119115111

IUPAC4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile
SMILESCOc1ccccc1SCC(C)CNCc1ccc(C#N)cc1
InChIInChI=1S/C19H22N2OS/c1-15(14-23-19-6-4-3-5-18(19)22-2)12-21-13-17-9-7-16(11-20)8-10-17/h3-10,15,21H,12-14H2,1-2H3
InChIKeyTXQHADLNFRIPPT-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.08
Rot. Bonds8

About 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile

4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile (PubChem CID 119115111) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile
PubChem CID119115111
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile
SMILESCOc1ccccc1SCC(C)CNCc1ccc(C#N)cc1
InChIInChI=1S/C19H22N2OS/c1-15(14-23-19-6-4-3-5-18(19)22-2)12-21-13-17-9-7-16(11-20)8-10-17/h3-10,15,21H,12-14H2,1-2H3
InChIKeyTXQHADLNFRIPPT-UHFFFAOYSA-N
XLogP4.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile (CID 119115111) is 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile is COc1ccccc1SCC(C)CNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile?
The InChIKey is TXQHADLNFRIPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-15(14-23-19-6-4-3-5-18(19)22-2)12-21-13-17-9-7-16(11-20)8-10-17/h3-10,15,21H,12-14H2,1-2H3.
What are the key properties of 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile?
4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile has a molecular weight of 326.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 119115111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).