4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine

C12H13N3 — CID 142181687

IUPAC4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine
SMILESNC1=CC=C(Nc2ccncc2)C=CC1
InChIInChI=1S/C12H13N3/c13-10-2-1-3-11(5-4-10)15-12-6-8-14-9-7-12/h1,3-9H,2,13H2,(H,14,15)
InChIKeyXPOZBVRBKWBVCV-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.18
Rot. Bonds2

About 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine

4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine (PubChem CID 142181687) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine
PubChem CID142181687
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine
SMILESNC1=CC=C(Nc2ccncc2)C=CC1
InChIInChI=1S/C12H13N3/c13-10-2-1-3-11(5-4-10)15-12-6-8-14-9-7-12/h1,3-9H,2,13H2,(H,14,15)
InChIKeyXPOZBVRBKWBVCV-UHFFFAOYSA-N
XLogP2.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine?
The IUPAC name of 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine (CID 142181687) is 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine?
The canonical SMILES for 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine is NC1=CC=C(Nc2ccncc2)C=CC1.
What is the InChIKey of 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine?
The InChIKey is XPOZBVRBKWBVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c13-10-2-1-3-11(5-4-10)15-12-6-8-14-9-7-12/h1,3-9H,2,13H2,(H,14,15).
What are the key properties of 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine?
4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine has a molecular weight of 199.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-pyridin-4-ylcyclohepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 142181687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).