A1A3X

2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine

Created:	2024-08-29
Last modified:	2024-11-06

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1 entries where A1A3X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	1
Bond Count	28
Aromatic Bond Count	0

2D diagram of A1A3X

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Chemical Component Summary
Name	2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine
Systematic Name (OpenEye OEToolkits)	2-[(2~{R})-2-methylpiperidin-1-yl]ethanamine
Formula	C₈ H₁₈ N₂
Molecular Weight	142.242
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCCN1CCCCC1C
SMILES	CACTVS	3.385	C[CH]1CCCCN1CCN
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCCCN1CCN
Canonical SMILES	CACTVS	3.385	C[C@H]1CCCCN1CCN
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CCCCN1CCN
InChI	InChI	1.06	InChI=1S/C8H18N2/c1-8-4-2-3-6-10(8)7-5-9/h8H,2-7,9H2,1H3/t8-/m0/s1
InChIKey	InChI	1.06	DBSDZVMWEMKFCH-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	783698

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.