ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene

C18H29N — CID 90927878

IUPACethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
SMILESCC.CCCN1CC2CCC1Cc1ccccc1C2
InChIInChI=1S/C16H23N.C2H6/c1-2-9-17-12-13-7-8-16(17)11-15-6-4-3-5-14(15)10-13;1-2/h3-6,13,16H,2,7-12H2,1H3;1-2H3
InChIKeyJCMNYVNXDGTCPV-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.30
Rot. Bonds2

About ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene

ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene (PubChem CID 90927878) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene.

Molecular Properties

Compound Nameethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
PubChem CID90927878
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Nameethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
SMILESCC.CCCN1CC2CCC1Cc1ccccc1C2
InChIInChI=1S/C16H23N.C2H6/c1-2-9-17-12-13-7-8-16(17)11-15-6-4-3-5-14(15)10-13;1-2/h3-6,13,16H,2,7-12H2,1H3;1-2H3
InChIKeyJCMNYVNXDGTCPV-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The IUPAC name of ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene (CID 90927878) is ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene.
What is the SMILES notation for ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The canonical SMILES for ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene is CC.CCCN1CC2CCC1Cc1ccccc1C2.
What is the InChIKey of ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The InChIKey is JCMNYVNXDGTCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.C2H6/c1-2-9-17-12-13-7-8-16(17)11-15-6-4-3-5-14(15)10-13;1-2/h3-6,13,16H,2,7-12H2,1H3;1-2H3.
What are the key properties of ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene has a molecular weight of 259.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-propyl-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene is sourced from PubChem (CID 90927878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).