2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide

C13H24BrN5 — CID 71717651

IUPAC2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide
SMILESBr.NCCN1CCNCc2cccc(n2)CNCC1
InChIInChI=1S/C13H23N5.BrH/c14-4-7-18-8-5-15-10-12-2-1-3-13(17-12)11-16-6-9-18;/h1-3,15-16H,4-11,14H2;1H
InChIKeyDJARHVXFQNRXDB-UHFFFAOYSA-N
MW330.27 g/mol
LogP0.11
Rot. Bonds2

About 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide

2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide (PubChem CID 71717651) has the molecular formula C13H24BrN5 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide.

Molecular Properties

Compound Name2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide
PubChem CID71717651
Molecular FormulaC13H24BrN5
Molecular Weight330.27 g/mol
Exact Mass329.12
IUPAC Name2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide
SMILESBr.NCCN1CCNCc2cccc(n2)CNCC1
InChIInChI=1S/C13H23N5.BrH/c14-4-7-18-8-5-15-10-12-2-1-3-13(17-12)11-16-6-9-18;/h1-3,15-16H,4-11,14H2;1H
InChIKeyDJARHVXFQNRXDB-UHFFFAOYSA-N
XLogP0.11
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide?
The IUPAC name of 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide (CID 71717651) is 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide.
What is the SMILES notation for 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide?
The canonical SMILES for 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide is Br.NCCN1CCNCc2cccc(n2)CNCC1.
What is the InChIKey of 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide?
The InChIKey is DJARHVXFQNRXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5.BrH/c14-4-7-18-8-5-15-10-12-2-1-3-13(17-12)11-16-6-9-18;/h1-3,15-16H,4-11,14H2;1H.
What are the key properties of 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide?
2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide has a molecular weight of 330.27 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrobromide is sourced from PubChem (CID 71717651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).