3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene

C17H27N — CID 71119974

IUPAC3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene
SMILESCC1C2C=CC3=C(C1C2C)N(C)CCCC3(C)C
InChIInChI=1S/C17H27N/c1-11-13-7-8-14-16(15(11)12(13)2)18(5)10-6-9-17(14,3)4/h7-8,11-13,15H,6,9-10H2,1-5H3
InChIKeyDNQVZSBTXCIMFO-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.08
Rot. Bonds

About 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene

3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene (PubChem CID 71119974) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene.

Molecular Properties

Compound Name3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene
PubChem CID71119974
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene
SMILESCC1C2C=CC3=C(C1C2C)N(C)CCCC3(C)C
InChIInChI=1S/C17H27N/c1-11-13-7-8-14-16(15(11)12(13)2)18(5)10-6-9-17(14,3)4/h7-8,11-13,15H,6,9-10H2,1-5H3
InChIKeyDNQVZSBTXCIMFO-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
The IUPAC name of 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene (CID 71119974) is 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene.
What is the SMILES notation for 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
The canonical SMILES for 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene is CC1C2C=CC3=C(C1C2C)N(C)CCCC3(C)C.
What is the InChIKey of 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
The InChIKey is DNQVZSBTXCIMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-11-13-7-8-14-16(15(11)12(13)2)18(5)10-6-9-17(14,3)4/h7-8,11-13,15H,6,9-10H2,1-5H3.
What are the key properties of 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene?
3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene has a molecular weight of 245.41 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7,12,13-pentamethyl-3-azatricyclo[9.1.1.02,8]trideca-2(8),9-diene is sourced from PubChem (CID 71119974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).