2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene

C18H23N — CID 12050040

IUPAC2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
SMILESc1ccc(CC2CCCCCCc3cc2c[nH]3)cc1
InChIInChI=1S/C18H23N/c1-2-7-11-18-13-17(14-19-18)16(10-6-1)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19H,1-2,6-7,10-12H2
InChIKeyZGVGAMSSHFILQD-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.85
Rot. Bonds2

About 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene

2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene (PubChem CID 12050040) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene.

Molecular Properties

Compound Name2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
PubChem CID12050040
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
SMILESc1ccc(CC2CCCCCCc3cc2c[nH]3)cc1
InChIInChI=1S/C18H23N/c1-2-7-11-18-13-17(14-19-18)16(10-6-1)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19H,1-2,6-7,10-12H2
InChIKeyZGVGAMSSHFILQD-UHFFFAOYSA-N
XLogP4.85
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The IUPAC name of 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene (CID 12050040) is 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene.
What is the SMILES notation for 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The canonical SMILES for 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene is c1ccc(CC2CCCCCCc3cc2c[nH]3)cc1.
What is the InChIKey of 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The InChIKey is ZGVGAMSSHFILQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-2-7-11-18-13-17(14-19-18)16(10-6-1)12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19H,1-2,6-7,10-12H2.
What are the key properties of 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene has a molecular weight of 253.39 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene is sourced from PubChem (CID 12050040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).