2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride

C23H21ClN2O3 — CID 90673846

IUPAC2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
SMILESCc1cccc2c(Nc3ccc(OC(C)C(=O)O)cc3)c3ccccc3nc12.Cl
InChIInChI=1S/C23H20N2O3.ClH/c1-14-6-5-8-19-21(14)25-20-9-4-3-7-18(20)22(19)24-16-10-12-17(13-11-16)28-15(2)23(26)27;/h3-13,15H,1-2H3,(H,24,25)(H,26,27);1H
InChIKeyJHSUHRSHPCWXSZ-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.71
Rot. Bonds5

About 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride

2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride (PubChem CID 90673846) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
PubChem CID90673846
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride
SMILESCc1cccc2c(Nc3ccc(OC(C)C(=O)O)cc3)c3ccccc3nc12.Cl
InChIInChI=1S/C23H20N2O3.ClH/c1-14-6-5-8-19-21(14)25-20-9-4-3-7-18(20)22(19)24-16-10-12-17(13-11-16)28-15(2)23(26)27;/h3-13,15H,1-2H3,(H,24,25)(H,26,27);1H
InChIKeyJHSUHRSHPCWXSZ-UHFFFAOYSA-N
XLogP5.71
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
The IUPAC name of 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride (CID 90673846) is 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride is Cc1cccc2c(Nc3ccc(OC(C)C(=O)O)cc3)c3ccccc3nc12.Cl.
What is the InChIKey of 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
The InChIKey is JHSUHRSHPCWXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3.ClH/c1-14-6-5-8-19-21(14)25-20-9-4-3-7-18(20)22(19)24-16-10-12-17(13-11-16)28-15(2)23(26)27;/h3-13,15H,1-2H3,(H,24,25)(H,26,27);1H.
What are the key properties of 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride?
2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylacridin-9-yl)amino]phenoxy]propanoic acid;hydrochloride is sourced from PubChem (CID 90673846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).