ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen

C12H28N2O — CID 169229184

IUPACethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen
SMILESCC.COCC12CCCN1C(CN)CC2.[H][H]
InChIInChI=1S/C10H20N2O.C2H6.H2/c1-13-8-10-4-2-6-12(10)9(7-11)3-5-10;1-2;/h9H,2-8,11H2,1H3;1-2H3;1H
InChIKeyQJTDEJWWJKRFAL-UHFFFAOYSA-N
MW216.37 g/mol
LogP1.86
Rot. Bonds3

About ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen

ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen (PubChem CID 169229184) has the molecular formula C12H28N2O and a molecular weight of 216.37 g/mol. Its IUPAC name is ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen
PubChem CID169229184
Molecular FormulaC12H28N2O
Molecular Weight216.37 g/mol
Exact Mass216.22
IUPAC Nameethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen
SMILESCC.COCC12CCCN1C(CN)CC2.[H][H]
InChIInChI=1S/C10H20N2O.C2H6.H2/c1-13-8-10-4-2-6-12(10)9(7-11)3-5-10;1-2;/h9H,2-8,11H2,1H3;1-2H3;1H
InChIKeyQJTDEJWWJKRFAL-UHFFFAOYSA-N
XLogP1.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen?
The IUPAC name of ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen (CID 169229184) is ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen.
What is the SMILES notation for ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen?
The canonical SMILES for ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen is CC.COCC12CCCN1C(CN)CC2.[H][H].
What is the InChIKey of ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen?
The InChIKey is QJTDEJWWJKRFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C2H6.H2/c1-13-8-10-4-2-6-12(10)9(7-11)3-5-10;1-2;/h9H,2-8,11H2,1H3;1-2H3;1H.
What are the key properties of ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen?
ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen has a molecular weight of 216.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine;molecular hydrogen is sourced from PubChem (CID 169229184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).