N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

C15H19N5 — CID 127033447

IUPACN-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESCC(C)(C)CCNc1ncnc2c1nn1ccccc21
InChIInChI=1S/C15H19N5/c1-15(2,3)7-8-16-14-13-12(17-10-18-14)11-6-4-5-9-20(11)19-13/h4-6,9-10H,7-8H2,1-3H3,(H,16,17,18)
InChIKeyHHIMHZFKPVFWSS-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.13
Rot. Bonds3

About N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine

N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (PubChem CID 127033447) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
PubChem CID127033447
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC NameN-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine
SMILESCC(C)(C)CCNc1ncnc2c1nn1ccccc21
InChIInChI=1S/C15H19N5/c1-15(2,3)7-8-16-14-13-12(17-10-18-14)11-6-4-5-9-20(11)19-13/h4-6,9-10H,7-8H2,1-3H3,(H,16,17,18)
InChIKeyHHIMHZFKPVFWSS-UHFFFAOYSA-N
XLogP3.13
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine (CID 127033447) is N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is CC(C)(C)CCNc1ncnc2c1nn1ccccc21.
What is the InChIKey of N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
The InChIKey is HHIMHZFKPVFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5/c1-15(2,3)7-8-16-14-13-12(17-10-18-14)11-6-4-5-9-20(11)19-13/h4-6,9-10H,7-8H2,1-3H3,(H,16,17,18).
What are the key properties of N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine?
N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine has a molecular weight of 269.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3,5,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-6-amine is sourced from PubChem (CID 127033447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).