pyrene-1,3-diamine

C16H12N2 — CID 13262724

IUPACpyrene-1,3-diamine
SMILESNc1cc(N)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2
InChIKeyWOFKFNZIJZWWPZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.75
Rot. Bonds

About pyrene-1,3-diamine

pyrene-1,3-diamine (PubChem CID 13262724) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is pyrene-1,3-diamine.

Molecular Properties

Compound Namepyrene-1,3-diamine
PubChem CID13262724
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Namepyrene-1,3-diamine
SMILESNc1cc(N)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2
InChIKeyWOFKFNZIJZWWPZ-UHFFFAOYSA-N
XLogP3.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrene-1,3-diamine?
The IUPAC name of pyrene-1,3-diamine (CID 13262724) is pyrene-1,3-diamine.
What is the SMILES notation for pyrene-1,3-diamine?
The canonical SMILES for pyrene-1,3-diamine is Nc1cc(N)c2ccc3cccc4ccc1c2c43.
What is the InChIKey of pyrene-1,3-diamine?
The InChIKey is WOFKFNZIJZWWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c17-13-8-14(18)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H,17-18H2.
What are the key properties of pyrene-1,3-diamine?
pyrene-1,3-diamine has a molecular weight of 232.29 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,3-diamine is sourced from PubChem (CID 13262724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).