3B1

(2R)-morpholin-4-yl(phenyl)ethanenitrile

Created:	2014-07-16
Last modified:	2015-05-20

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1 entries where 3B1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	6

2D diagram of 3B1

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Chemical Component Summary
Name	(2R)-morpholin-4-yl(phenyl)ethanenitrile
Systematic Name (OpenEye OEToolkits)	(2R)-2-morpholin-4-yl-2-phenyl-ethanenitrile
Formula	C₁₂ H₁₄ N₂ O
Molecular Weight	202.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC(c1ccccc1)N2CCOCC2
SMILES	CACTVS	3.385	N#C[CH](N1CCOCC1)c2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(C#N)N2CCOCC2
Canonical SMILES	CACTVS	3.385	N#C[C@H](N1CCOCC1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@H](C#N)N2CCOCC2
InChI	InChI	1.03	InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2/t12-/m0/s1
InChIKey	InChI	1.03	MWZPYQLYZXTCLZ-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
PubChem	6927741

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