acridin-9-amine;hydrate;hydrochloride

C13H13ClN2O — CID 2723598

IUPACacridin-9-amine;hydrate;hydrochloride
SMILESCl.Nc1c2ccccc2nc2ccccc12.O
InChIInChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2
InChIKeyOREJEGKBQBIJSJ-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.57
Rot. Bonds

About acridin-9-amine;hydrate;hydrochloride

acridin-9-amine;hydrate;hydrochloride (PubChem CID 2723598) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is acridin-9-amine;hydrate;hydrochloride.

Molecular Properties

Compound Nameacridin-9-amine;hydrate;hydrochloride
PubChem CID2723598
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Nameacridin-9-amine;hydrate;hydrochloride
SMILESCl.Nc1c2ccccc2nc2ccccc12.O
InChIInChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2
InChIKeyOREJEGKBQBIJSJ-UHFFFAOYSA-N
XLogP2.57
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acridin-9-amine;hydrate;hydrochloride?
The IUPAC name of acridin-9-amine;hydrate;hydrochloride (CID 2723598) is acridin-9-amine;hydrate;hydrochloride.
What is the SMILES notation for acridin-9-amine;hydrate;hydrochloride?
The canonical SMILES for acridin-9-amine;hydrate;hydrochloride is Cl.Nc1c2ccccc2nc2ccccc12.O.
What is the InChIKey of acridin-9-amine;hydrate;hydrochloride?
The InChIKey is OREJEGKBQBIJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2.
What are the key properties of acridin-9-amine;hydrate;hydrochloride?
acridin-9-amine;hydrate;hydrochloride has a molecular weight of 248.71 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acridin-9-amine;hydrate;hydrochloride is sourced from PubChem (CID 2723598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).