2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile

C16H23N3OS — CID 103913742

IUPAC2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCCN1CCSCC1)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3OS/c1-14(18-7-8-19-9-12-21-13-10-19)15-2-4-16(5-3-15)20-11-6-17/h2-5,14,18H,7-13H2,1H3
InChIKeyIDGYIKMMXMZYTM-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.29
Rot. Bonds7

About 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile (PubChem CID 103913742) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile
PubChem CID103913742
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCCN1CCSCC1)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3OS/c1-14(18-7-8-19-9-12-21-13-10-19)15-2-4-16(5-3-15)20-11-6-17/h2-5,14,18H,7-13H2,1H3
InChIKeyIDGYIKMMXMZYTM-UHFFFAOYSA-N
XLogP2.29
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
5-[1-(2-thiomorpholin-4-ylethylamino)ethyl]benzene-1,3-diol
CID 106324981
2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
CID 63378738
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
1-(3-fluoro-4-methoxyphenyl)-N-(2-thiomorpholin-4-ylethyl)ethanamine
CID 103783201
2-[4-[1-[(5-methylpyrazin-2-yl)methylamino]ethyl]phenoxy]acetonitrile
CID 62847896
2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103921936
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile (CID 103913742) is 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile is CC(NCCN1CCSCC1)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is IDGYIKMMXMZYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-14(18-7-8-19-9-12-21-13-10-19)15-2-4-16(5-3-15)20-11-6-17/h2-5,14,18H,7-13H2,1H3.
What are the key properties of 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 305.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103913742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).