6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C18H24N4 — CID 15069690

IUPAC6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESc1ccc(CN2CCNCc3cccc(n3)CNCC2)cc1
InChIInChI=1S/C18H24N4/c1-2-5-16(6-3-1)15-22-11-9-19-13-17-7-4-8-18(21-17)14-20-10-12-22/h1-8,19-20H,9-15H2
InChIKeyLTHGBRAZNQLWDK-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.78
Rot. Bonds2

About 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 15069690) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
PubChem CID15069690
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESc1ccc(CN2CCNCc3cccc(n3)CNCC2)cc1
InChIInChI=1S/C18H24N4/c1-2-5-16(6-3-1)15-22-11-9-19-13-17-7-4-8-18(21-17)14-20-10-12-22/h1-8,19-20H,9-15H2
InChIKeyLTHGBRAZNQLWDK-UHFFFAOYSA-N
XLogP1.78
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
CID 86751731
azane;1-benzylpiperazine
CID 174866973
1-benzylimidazolidine;hydrochloride
CID 141144988
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 25132808
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
3-(1-benzylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826231
1-[(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)methyl]piperazine
CID 117206009
3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203
N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine
CID 170362720
1-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]piperazine;tetrahydrochloride
CID 18770451

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The IUPAC name of 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 15069690) is 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.
What is the SMILES notation for 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The canonical SMILES for 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is c1ccc(CN2CCNCc3cccc(n3)CNCC2)cc1.
What is the InChIKey of 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The InChIKey is LTHGBRAZNQLWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-2-5-16(6-3-1)15-22-11-9-19-13-17-7-4-8-18(21-17)14-20-10-12-22/h1-8,19-20H,9-15H2.
What are the key properties of 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 296.42 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 15069690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).