2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride

C18H20Cl2N2 — CID 6603212

IUPAC2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride
SMILESCl.[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H19ClN2.ClH/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21;/h7-10,20H,1-6,11H2;1H
InChIKeyYGTOQNJQSVHEDQ-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.07
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride

2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride (PubChem CID 6603212) has the molecular formula C18H20Cl2N2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride
PubChem CID6603212
Molecular FormulaC18H20Cl2N2
Molecular Weight335.28 g/mol
Exact Mass334.10
IUPAC Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride
SMILESCl.[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H19ClN2.ClH/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21;/h7-10,20H,1-6,11H2;1H
InChIKeyYGTOQNJQSVHEDQ-UHFFFAOYSA-N
XLogP4.07
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride (CID 6603212) is 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride is Cl.[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride?
The InChIKey is YGTOQNJQSVHEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2.ClH/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21;/h7-10,20H,1-6,11H2;1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride?
2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride has a molecular weight of 335.28 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride is sourced from PubChem (CID 6603212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).