12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C18H16N4 — CID 70942423

IUPAC12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCc1ccc(-c2cnc3[nH]c4cnc(N)cc4c3c2)cc1
InChIInChI=1S/C18H16N4/c1-2-11-3-5-12(6-4-11)13-7-15-14-8-17(19)20-10-16(14)22-18(15)21-9-13/h3-10H,2H2,1H3,(H2,19,20)(H,21,22)
InChIKeyIMERDEPQFQSJCK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.92
Rot. Bonds2

About 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942423) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942423
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCCc1ccc(-c2cnc3[nH]c4cnc(N)cc4c3c2)cc1
InChIInChI=1S/C18H16N4/c1-2-11-3-5-12(6-4-11)13-7-15-14-8-17(19)20-10-16(14)22-18(15)21-9-13/h3-10H,2H2,1H3,(H2,19,20)(H,21,22)
InChIKeyIMERDEPQFQSJCK-UHFFFAOYSA-N
XLogP3.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942423) is 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is CCc1ccc(-c2cnc3[nH]c4cnc(N)cc4c3c2)cc1.
What is the InChIKey of 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is IMERDEPQFQSJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-2-11-3-5-12(6-4-11)13-7-15-14-8-17(19)20-10-16(14)22-18(15)21-9-13/h3-10H,2H2,1H3,(H2,19,20)(H,21,22).
What are the key properties of 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 288.35 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).