5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine

C19H20N4 — CID 166649921

IUPAC5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine
SMILESCC(C)n1nnc2c1-c1ccccc1C(N)Cc1ccccc1-2
InChIInChI=1S/C19H20N4/c1-12(2)23-19-16-10-6-5-9-15(16)17(20)11-13-7-3-4-8-14(13)18(19)21-22-23/h3-10,12,17H,11,20H2,1-2H3
InChIKeyPPEYQXLQAFNKNG-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.75
Rot. Bonds1

About 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine

5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine (PubChem CID 166649921) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine.

Molecular Properties

Compound Name5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine
PubChem CID166649921
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine
SMILESCC(C)n1nnc2c1-c1ccccc1C(N)Cc1ccccc1-2
InChIInChI=1S/C19H20N4/c1-12(2)23-19-16-10-6-5-9-15(16)17(20)11-13-7-3-4-8-14(13)18(19)21-22-23/h3-10,12,17H,11,20H2,1-2H3
InChIKeyPPEYQXLQAFNKNG-UHFFFAOYSA-N
XLogP3.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine?
The IUPAC name of 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine (CID 166649921) is 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine.
What is the SMILES notation for 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine?
The canonical SMILES for 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine is CC(C)n1nnc2c1-c1ccccc1C(N)Cc1ccccc1-2.
What is the InChIKey of 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine?
The InChIKey is PPEYQXLQAFNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4/c1-12(2)23-19-16-10-6-5-9-15(16)17(20)11-13-7-3-4-8-14(13)18(19)21-22-23/h3-10,12,17H,11,20H2,1-2H3.
What are the key properties of 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine?
5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine has a molecular weight of 304.40 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-amine is sourced from PubChem (CID 166649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).