5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

C18H19N — CID 44825920

IUPAC5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cccc(-c2ccc3c(c2)C2CC3CCN2)c1
InChIInChI=1S/C18H19N/c1-12-3-2-4-13(9-12)14-5-6-16-15-7-8-19-18(11-15)17(16)10-14/h2-6,9-10,15,18-19H,7-8,11H2,1H3
InChIKeyFBNKVZSZTNXOQU-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.18
Rot. Bonds1

About 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 44825920) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
PubChem CID44825920
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cccc(-c2ccc3c(c2)C2CC3CCN2)c1
InChIInChI=1S/C18H19N/c1-12-3-2-4-13(9-12)14-5-6-16-15-7-8-19-18(11-15)17(16)10-14/h2-6,9-10,15,18-19H,7-8,11H2,1H3
InChIKeyFBNKVZSZTNXOQU-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene (CID 44825920) is 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is Cc1cccc(-c2ccc3c(c2)C2CC3CCN2)c1.
What is the InChIKey of 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is FBNKVZSZTNXOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-12-3-2-4-13(9-12)14-5-6-16-15-7-8-19-18(11-15)17(16)10-14/h2-6,9-10,15,18-19H,7-8,11H2,1H3.
What are the key properties of 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene?
5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 249.36 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 44825920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).