N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine

C13H19N5 — CID 88785295

IUPACN-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine
SMILESCC(C)=NNc1nnc2c3c1CCCC(C2)NC3
InChIInChI=1S/C13H19N5/c1-8(2)15-17-13-10-5-3-4-9-6-12(16-18-13)11(10)7-14-9/h9,14H,3-7H2,1-2H3,(H,17,18)
InChIKeyAIODNBKDQWOVID-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.63
Rot. Bonds2

About N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine

N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine (PubChem CID 88785295) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine.

Molecular Properties

Compound NameN-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine
PubChem CID88785295
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC NameN-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine
SMILESCC(C)=NNc1nnc2c3c1CCCC(C2)NC3
InChIInChI=1S/C13H19N5/c1-8(2)15-17-13-10-5-3-4-9-6-12(16-18-13)11(10)7-14-9/h9,14H,3-7H2,1-2H3,(H,17,18)
InChIKeyAIODNBKDQWOVID-UHFFFAOYSA-N
XLogP1.63
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine?
The IUPAC name of N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine (CID 88785295) is N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine.
What is the SMILES notation for N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine?
The canonical SMILES for N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine is CC(C)=NNc1nnc2c3c1CCCC(C2)NC3.
What is the InChIKey of N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine?
The InChIKey is AIODNBKDQWOVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-8(2)15-17-13-10-5-3-4-9-6-12(16-18-13)11(10)7-14-9/h9,14H,3-7H2,1-2H3,(H,17,18).
What are the key properties of N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine?
N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine has a molecular weight of 245.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-ylideneamino)-7,8,12-triazatricyclo[7.3.1.05,10]trideca-5(10),6,8-trien-6-amine is sourced from PubChem (CID 88785295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).