2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile

C16H22N2OS — CID 107754855

IUPAC2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
SMILESCNC(C#N)(CCSC1CCOC1C)c1ccccc1
InChIInChI=1S/C16H22N2OS/c1-13-15(8-10-19-13)20-11-9-16(12-17,18-2)14-6-4-3-5-7-14/h3-7,13,15,18H,8-11H2,1-2H3
InChIKeyICUJCMTXAZNQFU-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.93
Rot. Bonds6

About 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile

2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile (PubChem CID 107754855) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
PubChem CID107754855
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
SMILESCNC(C#N)(CCSC1CCOC1C)c1ccccc1
InChIInChI=1S/C16H22N2OS/c1-13-15(8-10-19-13)20-11-9-16(12-17,18-2)14-6-4-3-5-7-14/h3-7,13,15,18H,8-11H2,1-2H3
InChIKeyICUJCMTXAZNQFU-UHFFFAOYSA-N
XLogP2.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
CID 116692652
3-(2-methyloxolan-3-yl)sulfanyl-2-phenyl-2-(propylamino)propanenitrile
CID 107754803
2-(methylamino)-3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropanenitrile
CID 82748972
2-(ethylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanenitrile
CID 116693325
2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
CID 116692967
N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
CID 107756872
2-amino-3-(2-methyloxolan-3-yl)sulfanyl-2-phenylpropan-1-ol
CID 107764604
2-(methylamino)-4-(2-methylpiperidin-1-yl)-2-phenylbutanenitrile
CID 116692306
4-(2,4-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
CID 116692553
2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile
CID 116693459
4-(2,3-dimethylpiperidin-1-yl)-2-(methylamino)-2-phenylbutanenitrile
CID 116692549

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
The IUPAC name of 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile (CID 107754855) is 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile.
What is the SMILES notation for 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
The canonical SMILES for 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile is CNC(C#N)(CCSC1CCOC1C)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
The InChIKey is ICUJCMTXAZNQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-13-15(8-10-19-13)20-11-9-16(12-17,18-2)14-6-4-3-5-7-14/h3-7,13,15,18H,8-11H2,1-2H3.
What are the key properties of 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile?
2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile has a molecular weight of 290.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile is sourced from PubChem (CID 107754855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).