(2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile

C15H20ClN2O+ — CID 7702142

IUPAC(2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile
SMILESCC[C@](Cl)(C#N)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C15H19ClN2O/c1-2-15(16,12-17)14(13-6-4-3-5-7-13)18-8-10-19-11-9-18/h3-7,14H,2,8-11H2,1H3/p+1/t14-,15+/m1/s1
InChIKeyJGSIPKUUXKQROQ-CABCVRRESA-O
MW279.79 g/mol
LogP1.55
Rot. Bonds4

About (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile

(2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile (PubChem CID 7702142) has the molecular formula C15H20ClN2O+ and a molecular weight of 279.79 g/mol. Its IUPAC name is (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile
PubChem CID7702142
Molecular FormulaC15H20ClN2O+
Molecular Weight279.79 g/mol
Exact Mass279.13
IUPAC Name(2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile
SMILESCC[C@](Cl)(C#N)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C15H19ClN2O/c1-2-15(16,12-17)14(13-6-4-3-5-7-13)18-8-10-19-11-9-18/h3-7,14H,2,8-11H2,1H3/p+1/t14-,15+/m1/s1
InChIKeyJGSIPKUUXKQROQ-CABCVRRESA-O
XLogP1.55
TPSA37.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-2-[(R)-morpholin-4-yl(phenyl)methyl]butanenitrile
CID 673390
4-[(2R)-2-phenylpropyl]morpholin-4-ium
CID 6938323
ethyl 2-morpholin-4-ium-4-yl-2-phenylacetate
CID 3435189
(2R)-2-(3-hydroxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 9179415
[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]azanium
CID 6927909
ethyl (2S)-2-cyano-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]iminopropanoate
CID 8812746
2-(4-hydroxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 5052155
4-[(3S)-3-phenylbutyl]morpholin-4-ium
CID 6938412
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
ethane;2-phenylbutanenitrile
CID 91343198
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile?
The IUPAC name of (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile (CID 7702142) is (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile.
What is the SMILES notation for (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile?
The canonical SMILES for (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile is CC[C@](Cl)(C#N)[C@@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile?
The InChIKey is JGSIPKUUXKQROQ-CABCVRRESA-O. The full InChI is InChI=1S/C15H19ClN2O/c1-2-15(16,12-17)14(13-6-4-3-5-7-13)18-8-10-19-11-9-18/h3-7,14H,2,8-11H2,1H3/p+1/t14-,15+/m1/s1.
What are the key properties of (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile?
(2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile has a molecular weight of 279.79 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-2-[(R)-morpholin-4-ium-4-yl(phenyl)methyl]butanenitrile is sourced from PubChem (CID 7702142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).