[3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate

C22H19N3O2 — CID 10043880

IUPAC[3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate
SMILESCC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H19N3O2/c1-14(26)27-13-15-10-16(23)12-17(11-15)24-22-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)22/h2-12H,13,23H2,1H3,(H,24,25)
InChIKeyFSPNCPDQALQLTA-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.78
Rot. Bonds4

About [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate

[3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate (PubChem CID 10043880) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate
PubChem CID10043880
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate
SMILESCC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H19N3O2/c1-14(26)27-13-15-10-16(23)12-17(11-15)24-22-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)22/h2-12H,13,23H2,1H3,(H,24,25)
InChIKeyFSPNCPDQALQLTA-UHFFFAOYSA-N
XLogP4.78
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(acridin-9-ylamino)-5-aminophenyl]methyl acetate?
The IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate (CID 10043880) is [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate is CC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate?
The InChIKey is FSPNCPDQALQLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-14(26)27-13-15-10-16(23)12-17(11-15)24-22-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)22/h2-12H,13,23H2,1H3,(H,24,25).
What are the key properties of [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate?
[3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate has a molecular weight of 357.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-aminophenyl]methyl acetate is sourced from PubChem (CID 10043880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).