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

C18H19Cl2N2- — CID 53314803

IUPAC2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
SMILES[Cl-].[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/p-1
InChIKeyYGTOQNJQSVHEDQ-UHFFFAOYSA-M
MW334.27 g/mol
LogP0.65
Rot. Bonds2

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

2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride (PubChem CID 53314803) has the molecular formula C18H19Cl2N2- and a molecular weight of 334.27 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 chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
PubChem CID53314803
Molecular FormulaC18H19Cl2N2-
Molecular Weight334.27 g/mol
Exact Mass333.09
IUPAC Name2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
SMILES[Cl-].[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/p-1
InChIKeyYGTOQNJQSVHEDQ-UHFFFAOYSA-M
XLogP0.65
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 6603434
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CID 6603513
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CID 9549480
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CID 659366
CID 659366
CID 665017
CID 665017
CID 828168
CID 828168
CID 828170
CID 828170
CID 828173
CID 828173
CID 3240640
CID 3240640
CID 6602959
CID 6602959
CID 6603212
CID 6603212

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 chloride?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride (CID 53314803) is 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride.
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 chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride 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 chloride?
The InChIKey is YGTOQNJQSVHEDQ-UHFFFAOYSA-M. 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/p-1.
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 chloride?
2-[(4-chlorophenyl)methyl]-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride has a molecular weight of 334.27 g/mol, XLogP of 0.65, 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 chloride is sourced from PubChem (CID 53314803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).