2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile

C15H21N3OS — CID 106324858

IUPAC2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCCN1CCSCC1
InChIInChI=1S/C15H21N3OS/c16-5-10-19-15-4-2-1-3-14(15)13-17-6-7-18-8-11-20-12-9-18/h1-4,17H,6-13H2
InChIKeyJBCXGGUAKPRCKZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.73
Rot. Bonds7

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

2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile (PubChem CID 106324858) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
PubChem CID106324858
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCCN1CCSCC1
InChIInChI=1S/C15H21N3OS/c16-5-10-19-15-4-2-1-3-14(15)13-17-6-7-18-8-11-20-12-9-18/h1-4,17H,6-13H2
InChIKeyJBCXGGUAKPRCKZ-UHFFFAOYSA-N
XLogP1.73
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 107163262
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
2-[[2-(cyanomethoxy)phenyl]methylamino]ethyl carbamate
CID 83211795
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
CID 106397256
2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
CID 105414765
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
2-[[2-(cyanomethoxy)phenyl]methylamino]-N-propylacetamide
CID 43221379
4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide
CID 112731938
2-[2-[(2,3-dihydroxypropylamino)methyl]phenoxy]acetonitrile
CID 66176329

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile (CID 106324858) is 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNCCN1CCSCC1.
What is the InChIKey of 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is JBCXGGUAKPRCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c16-5-10-19-15-4-2-1-3-14(15)13-17-6-7-18-8-11-20-12-9-18/h1-4,17H,6-13H2.
What are the key properties of 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile?
2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 291.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106324858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).