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

C18H21ClN2 — CID 6603247

IUPAC2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride
SMILESCl.[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
InChIKeyMTSMKSFUJHAEJI-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.42
Rot. Bonds2

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

2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride (PubChem CID 6603247) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride.

Molecular Properties

Compound Name2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride
PubChem CID6603247
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride
SMILESCl.[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
InChIKeyMTSMKSFUJHAEJI-UHFFFAOYSA-N
XLogP3.42
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.42
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;hydrochloride?
The IUPAC name of 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride (CID 6603247) is 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride.
What is the SMILES notation for 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride?
The canonical SMILES for 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride 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;hydrochloride?
The InChIKey is MTSMKSFUJHAEJI-UHFFFAOYSA-N. 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.
What are the key properties of 2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride?
2-benzyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-8-imine;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 3.42, 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;hydrochloride is sourced from PubChem (CID 6603247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).