(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile

C13H17N2O3+ — CID 6941822

IUPAC(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
SMILESCOc1cc([C@@H](C#N)[NH+]2CCOCC2)ccc1O
InChIInChI=1S/C13H16N2O3/c1-17-13-8-10(2-3-12(13)16)11(9-14)15-4-6-18-7-5-15/h2-3,8,11,16H,4-7H2,1H3/p+1/t11-/m1/s1
InChIKeyUKWYKUCFKZLTCY-LLVKDONJSA-O
MW249.29 g/mol
LogP-0.12
Rot. Bonds3

About (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile

(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile (PubChem CID 6941822) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
PubChem CID6941822
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
SMILESCOc1cc([C@@H](C#N)[NH+]2CCOCC2)ccc1O
InChIInChI=1S/C13H16N2O3/c1-17-13-8-10(2-3-12(13)16)11(9-14)15-4-6-18-7-5-15/h2-3,8,11,16H,4-7H2,1H3/p+1/t11-/m1/s1
InChIKeyUKWYKUCFKZLTCY-LLVKDONJSA-O
XLogP-0.12
TPSA66.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-hydroxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 9179415
(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 6942926
(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 6968452
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-methoxy-4-(1-methylsulfanylethyl)phenol
CID 86126303
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
4-[(1R)-1-aminoethyl]-2-methoxyphenol
CID 42282043
2-methoxy-4-[1-(3-methylmorpholin-4-yl)ethyl]phenol
CID 82977456
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
4-[(1S)-1-aminoethyl]-2-methoxyphenol;hydrochloride
CID 171222640
4-[amino(methoxy)methyl]-2-methoxyphenol
CID 89378154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile?
The IUPAC name of (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile (CID 6941822) is (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile.
What is the SMILES notation for (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile?
The canonical SMILES for (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile is COc1cc([C@@H](C#N)[NH+]2CCOCC2)ccc1O.
What is the InChIKey of (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile?
The InChIKey is UKWYKUCFKZLTCY-LLVKDONJSA-O. The full InChI is InChI=1S/C13H16N2O3/c1-17-13-8-10(2-3-12(13)16)11(9-14)15-4-6-18-7-5-15/h2-3,8,11,16H,4-7H2,1H3/p+1/t11-/m1/s1.
What are the key properties of (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile?
(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile has a molecular weight of 249.29 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile is sourced from PubChem (CID 6941822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).