2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile

C14H20N2S — CID 64711545

IUPAC2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1ccccc1C
InChIInChI=1S/C14H20N2S/c1-11-7-5-6-8-13(11)17-12(2)9-14(3,10-15)16-4/h5-8,12,16H,9H2,1-4H3
InChIKeyDUROGTBKAXIKHM-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.37
Rot. Bonds5

About 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile

2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile (PubChem CID 64711545) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile
PubChem CID64711545
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1ccccc1C
InChIInChI=1S/C14H20N2S/c1-11-7-5-6-8-13(11)17-12(2)9-14(3,10-15)16-4/h5-8,12,16H,9H2,1-4H3
InChIKeyDUROGTBKAXIKHM-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile (CID 64711545) is 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile is CNC(C)(C#N)CC(C)Sc1ccccc1C.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile?
The InChIKey is DUROGTBKAXIKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-11-7-5-6-8-13(11)17-12(2)9-14(3,10-15)16-4/h5-8,12,16H,9H2,1-4H3.
What are the key properties of 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile?
2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile has a molecular weight of 248.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile is sourced from PubChem (CID 64711545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).