2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile

C8H14N2O — CID 93044958

IUPAC2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile
SMILESC[C@@H]1CO[C@@H](C)CN1CC#N
InChIInChI=1S/C8H14N2O/c1-7-6-11-8(2)5-10(7)4-3-9/h7-8H,4-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPHWVEWLOZABCAS-SFYZADRCSA-N
MW154.21 g/mol
LogP0.62
Rot. Bonds1

About 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile

2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile (PubChem CID 93044958) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile
PubChem CID93044958
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile
SMILESC[C@@H]1CO[C@@H](C)CN1CC#N
InChIInChI=1S/C8H14N2O/c1-7-6-11-8(2)5-10(7)4-3-9/h7-8H,4-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPHWVEWLOZABCAS-SFYZADRCSA-N
XLogP0.62
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile
CID 45088973
4-(2-iodoethyl)-2,5-dimethylmorpholine
CID 130977867
2-amino-2-cyclopropyl-3-(2,5-dimethylmorpholin-4-yl)propanenitrile
CID 63913745
2-amino-3-(2,5-dimethylmorpholin-4-yl)propan-1-ol
CID 64798114
3-(2,5-dimethylmorpholin-4-yl)propan-1-ol
CID 43430768
1-cyclopentyl-2-(2,5-dimethylmorpholin-4-yl)ethanol
CID 104752531
3-(2,5-dimethylmorpholin-4-yl)propanethioamide
CID 43544623
N-[2-(2,5-dimethylmorpholin-4-yl)ethyl]cyclopropanamine
CID 60841046
4-[(2,5-dimethylmorpholin-4-yl)methyl]oxolan-3-amine
CID 66236109
2-[(2,5-dimethylmorpholin-4-yl)methyl]cycloheptan-1-amine
CID 62615947
2-[(2R,5S)-2,5-dimethylmorpholin-4-yl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 98689719
(2S,5R)-2,5-dimethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]morpholine
CID 100569695

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile?
The IUPAC name of 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile (CID 93044958) is 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile is C[C@@H]1CO[C@@H](C)CN1CC#N.
What is the InChIKey of 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile?
The InChIKey is PHWVEWLOZABCAS-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7-6-11-8(2)5-10(7)4-3-9/h7-8H,4-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile?
2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile has a molecular weight of 154.21 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile is sourced from PubChem (CID 93044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).