N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine

C12H17N5 — CID 53324165

IUPACN-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine
SMILESCCNc1c2c(nc3ccnn13)CCNCC2
InChIInChI=1S/C12H17N5/c1-2-14-12-9-3-6-13-7-4-10(9)16-11-5-8-15-17(11)12/h5,8,13-14H,2-4,6-7H2,1H3
InChIKeyXEJGTSRXQHSTCR-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.85
Rot. Bonds2

About N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine

N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine (PubChem CID 53324165) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine.

Molecular Properties

Compound NameN-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine
PubChem CID53324165
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC NameN-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine
SMILESCCNc1c2c(nc3ccnn13)CCNCC2
InChIInChI=1S/C12H17N5/c1-2-14-12-9-3-6-13-7-4-10(9)16-11-5-8-15-17(11)12/h5,8,13-14H,2-4,6-7H2,1H3
InChIKeyXEJGTSRXQHSTCR-UHFFFAOYSA-N
XLogP0.85
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine?
The IUPAC name of N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine (CID 53324165) is N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine.
What is the SMILES notation for N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine?
The canonical SMILES for N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine is CCNc1c2c(nc3ccnn13)CCNCC2.
What is the InChIKey of N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine?
The InChIKey is XEJGTSRXQHSTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-2-14-12-9-3-6-13-7-4-10(9)16-11-5-8-15-17(11)12/h5,8,13-14H,2-4,6-7H2,1H3.
What are the key properties of N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine?
N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine has a molecular weight of 231.30 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-amine is sourced from PubChem (CID 53324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).