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

C18H19ClN2 — CID 665017

IUPAC2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine
SMILES[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H19ClN2/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
InChIKeyOYOPDPNOZYCMMQ-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.65
Rot. Bonds2

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

2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine (PubChem CID 665017) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 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.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine
PubChem CID665017
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine
SMILES[H]N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H19ClN2/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
InChIKeyOYOPDPNOZYCMMQ-UHFFFAOYSA-N
XLogP3.65
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.65
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?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine (CID 665017) is 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine.
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?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine is [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?
The InChIKey is OYOPDPNOZYCMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/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.
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?
2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine has a molecular weight of 298.82 g/mol, XLogP of 3.65, 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 is sourced from PubChem (CID 665017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).