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

C18H20ClN2- — CID 53312761

IUPAC2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
SMILES[Cl-].[H]N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H20N2.ClH/c19-18-14-8-4-10-16(14)20(17-11-5-9-15(17)18)12-13-6-2-1-3-7-13;/h1-3,6-7,19H,4-5,8-12H2;1H/p-1
InChIKeyMTSMKSFUJHAEJI-UHFFFAOYSA-M
MW299.82 g/mol
LogP-0.00
Rot. Bonds2

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

2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride (PubChem CID 53312761) has the molecular formula C18H20ClN2- and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride.

Molecular Properties

Compound Name2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
PubChem CID53312761
Molecular FormulaC18H20ClN2-
Molecular Weight299.82 g/mol
Exact Mass299.13
IUPAC Name2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride
SMILES[Cl-].[H]N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2
InChIInChI=1S/C18H20N2.ClH/c19-18-14-8-4-10-16(14)20(17-11-5-9-15(17)18)12-13-6-2-1-3-7-13;/h1-3,6-7,19H,4-5,8-12H2;1H/p-1
InChIKeyMTSMKSFUJHAEJI-UHFFFAOYSA-M
XLogP-0.00
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
The IUPAC name of 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride (CID 53312761) is 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride.
What is the SMILES notation for 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
The canonical SMILES for 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride is [Cl-].[H]N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2.
What is the InChIKey of 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
The InChIKey is MTSMKSFUJHAEJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N2.ClH/c19-18-14-8-4-10-16(14)20(17-11-5-9-15(17)18)12-13-6-2-1-3-7-13;/h1-3,6-7,19H,4-5,8-12H2;1H/p-1.
What are the key properties of 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride?
2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride has a molecular weight of 299.82 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine chloride is sourced from PubChem (CID 53312761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).