2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C16H29ClN4O — CID 119931315

IUPAC2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCC(C)(N)c1noc(CN2CCC3(CCCCC3)CC2)n1.Cl
InChIInChI=1S/C16H28N4O.ClH/c1-15(2,17)14-18-13(21-19-14)12-20-10-8-16(9-11-20)6-4-3-5-7-16;/h3-12,17H2,1-2H3;1H
InChIKeyYFAIGCXTORWHFK-UHFFFAOYSA-N
MW328.89 g/mol
LogP3.23
Rot. Bonds3

About 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 119931315) has the molecular formula C16H29ClN4O and a molecular weight of 328.89 g/mol. Its IUPAC name is 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID119931315
Molecular FormulaC16H29ClN4O
Molecular Weight328.89 g/mol
Exact Mass328.20
IUPAC Name2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCC(C)(N)c1noc(CN2CCC3(CCCCC3)CC2)n1.Cl
InChIInChI=1S/C16H28N4O.ClH/c1-15(2,17)14-18-13(21-19-14)12-20-10-8-16(9-11-20)6-4-3-5-7-16;/h3-12,17H2,1-2H3;1H
InChIKeyYFAIGCXTORWHFK-UHFFFAOYSA-N
XLogP3.23
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 119931315) is 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CC(C)(N)c1noc(CN2CCC3(CCCCC3)CC2)n1.Cl.
What is the InChIKey of 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is YFAIGCXTORWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.ClH/c1-15(2,17)14-18-13(21-19-14)12-20-10-8-16(9-11-20)6-4-3-5-7-16;/h3-12,17H2,1-2H3;1H.
What are the key properties of 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 328.89 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 119931315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).