NY4

N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide

Created:	2019-05-29
Last modified:	2019-07-10

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2 entries where NY4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

2D diagram of NY4

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Chemical Component Summary
Name	N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[(1~{S})-1-azanylethyl]phenyl]cyclopropanecarboxamide
Formula	C₁₂ H₁₆ N₂ O
Molecular Weight	204.268
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(C)c1ccc(cc1)NC(=O)C2CC2
SMILES	CACTVS	3.385	C[CH](N)c1ccc(NC(=O)C2CC2)cc1
SMILES	OpenEye OEToolkits	2.0.6	CC(c1ccc(cc1)NC(=O)C2CC2)N
Canonical SMILES	CACTVS	3.385	C[C@H](N)c1ccc(NC(=O)C2CC2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](c1ccc(cc1)NC(=O)C2CC2)N
InChI	InChI	1.03	InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m0/s1
InChIKey	InChI	1.03	CELFORIQAQLUCB-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	28819178

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.