bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride

C13H22ClN — CID 173024691

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CC.Cl.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C6H15N.ClH/c1-2-6-4-7(3-1)5-6;1-4-7(5-2)6-3;/h1-4H,5H2;4-6H2,1-3H3;1H
InChIKeyNCLYWVAQQNEZPN-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.36
Rot. Bonds3

About bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride

bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride (PubChem CID 173024691) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride
PubChem CID173024691
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CC.Cl.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C6H15N.ClH/c1-2-6-4-7(3-1)5-6;1-4-7(5-2)6-3;/h1-4H,5H2;4-6H2,1-3H3;1H
InChIKeyNCLYWVAQQNEZPN-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride (CID 173024691) is bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride is CCN(CC)CC.Cl.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride?
The InChIKey is NCLYWVAQQNEZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C6H15N.ClH/c1-2-6-4-7(3-1)5-6;1-4-7(5-2)6-3;/h1-4H,5H2;4-6H2,1-3H3;1H.
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride?
bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride has a molecular weight of 227.78 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 173024691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).