2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine

C12H13N5 — CID 23291326

IUPAC2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine
SMILESCN1c2ccc(N)nc2N(C)c2cccnc21
InChIInChI=1S/C12H13N5/c1-16-9-5-6-10(13)15-12(9)17(2)8-4-3-7-14-11(8)16/h3-7H,1-2H3,(H2,13,15)
InChIKeyNKPFXBXZCRRZLE-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.91
Rot. Bonds

About 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine

2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine (PubChem CID 23291326) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine.

Molecular Properties

Compound Name2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine
PubChem CID23291326
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine
SMILESCN1c2ccc(N)nc2N(C)c2cccnc21
InChIInChI=1S/C12H13N5/c1-16-9-5-6-10(13)15-12(9)17(2)8-4-3-7-14-11(8)16/h3-7H,1-2H3,(H2,13,15)
InChIKeyNKPFXBXZCRRZLE-UHFFFAOYSA-N
XLogP1.91
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine?
The IUPAC name of 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine (CID 23291326) is 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine.
What is the SMILES notation for 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine?
The canonical SMILES for 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine is CN1c2ccc(N)nc2N(C)c2cccnc21.
What is the InChIKey of 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine?
The InChIKey is NKPFXBXZCRRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-16-9-5-6-10(13)15-12(9)17(2)8-4-3-7-14-11(8)16/h3-7H,1-2H3,(H2,13,15).
What are the key properties of 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine?
2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine has a molecular weight of 227.27 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-amine is sourced from PubChem (CID 23291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).