4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride

C21H19ClN2O2 — CID 23724194

IUPAC4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O
InChIInChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H
InChIKeyMDVWCFHFBAZYEF-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.88
Rot. Bonds4

About 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride

4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 23724194) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride
PubChem CID23724194
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O
InChIInChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H
InChIKeyMDVWCFHFBAZYEF-UHFFFAOYSA-N
XLogP4.88
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride (CID 23724194) is 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride is Cl.Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O.
What is the InChIKey of 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is MDVWCFHFBAZYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2.ClH/c24-19-10-9-14(13-20(19)25)11-12-22-21-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21;/h1-10,13,24-25H,11-12H2,(H,22,23);1H.
What are the key properties of 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride?
4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(acridin-9-ylamino)ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 23724194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).