3-(9-aminoacridin-1-yl)propane-1,1-diol

C16H16N2O2 — CID 87507623

IUPAC3-(9-aminoacridin-1-yl)propane-1,1-diol
SMILESNc1c2ccccc2nc2cccc(CCC(O)O)c12
InChIInChI=1S/C16H16N2O2/c17-16-11-5-1-2-6-12(11)18-13-7-3-4-10(15(13)16)8-9-14(19)20/h1-7,14,19-20H,8-9H2,(H2,17,18)
InChIKeyZOYWKXBYJZRDJA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.21
Rot. Bonds3

About 3-(9-aminoacridin-1-yl)propane-1,1-diol

3-(9-aminoacridin-1-yl)propane-1,1-diol (PubChem CID 87507623) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(9-aminoacridin-1-yl)propane-1,1-diol.

Molecular Properties

Compound Name3-(9-aminoacridin-1-yl)propane-1,1-diol
PubChem CID87507623
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-(9-aminoacridin-1-yl)propane-1,1-diol
SMILESNc1c2ccccc2nc2cccc(CCC(O)O)c12
InChIInChI=1S/C16H16N2O2/c17-16-11-5-1-2-6-12(11)18-13-7-3-4-10(15(13)16)8-9-14(19)20/h1-7,14,19-20H,8-9H2,(H2,17,18)
InChIKeyZOYWKXBYJZRDJA-UHFFFAOYSA-N
XLogP2.21
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-(9-aminoacridin-1-yl)propane-1,1-diol?
The IUPAC name of 3-(9-aminoacridin-1-yl)propane-1,1-diol (CID 87507623) is 3-(9-aminoacridin-1-yl)propane-1,1-diol.
What is the SMILES notation for 3-(9-aminoacridin-1-yl)propane-1,1-diol?
The canonical SMILES for 3-(9-aminoacridin-1-yl)propane-1,1-diol is Nc1c2ccccc2nc2cccc(CCC(O)O)c12.
What is the InChIKey of 3-(9-aminoacridin-1-yl)propane-1,1-diol?
The InChIKey is ZOYWKXBYJZRDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-16-11-5-1-2-6-12(11)18-13-7-3-4-10(15(13)16)8-9-14(19)20/h1-7,14,19-20H,8-9H2,(H2,17,18).
What are the key properties of 3-(9-aminoacridin-1-yl)propane-1,1-diol?
3-(9-aminoacridin-1-yl)propane-1,1-diol has a molecular weight of 268.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-aminoacridin-1-yl)propane-1,1-diol is sourced from PubChem (CID 87507623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).