4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol

C24H24ClN3O2 — CID 44537305

IUPAC4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CNC(C)C)c3)c2c1
InChIInChI=1S/C24H24ClN3O2/c1-14(2)26-13-15-10-17(5-9-23(15)29)27-24-19-7-4-16(25)11-22(19)28-21-8-6-18(30-3)12-20(21)24/h4-12,14,26,29H,13H2,1-3H3,(H,27,28)
InChIKeyCZMDFXSWWFECRV-UHFFFAOYSA-N
MW421.93 g/mol
LogP6.00
Rot. Bonds6

About 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol

4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol (PubChem CID 44537305) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol
PubChem CID44537305
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CNC(C)C)c3)c2c1
InChIInChI=1S/C24H24ClN3O2/c1-14(2)26-13-15-10-17(5-9-23(15)29)27-24-19-7-4-16(25)11-22(19)28-21-8-6-18(30-3)12-20(21)24/h4-12,14,26,29H,13H2,1-3H3,(H,27,28)
InChIKeyCZMDFXSWWFECRV-UHFFFAOYSA-N
XLogP6.00
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Amodiaquine
CID 2165
Quinacrine Dihydrochloride
CID 6239
(+-)-Quinacrine
CID 237
Pyronaridine
CID 107771
6-Chloro-2-methoxy-9-acridinamine
CID 19080
Amodiaquine Hydrochloride
CID 64646
Acridine mustard
CID 8971
Quinacrine dihydrochloride dihydrate
CID 2725002
Desethylamodiaquine
CID 122068
(R)-quinacrine
CID 446536
Tebuquine
CID 71991
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
CID 6246

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol?
The IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol (CID 44537305) is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CNC(C)C)c3)c2c1.
What is the InChIKey of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol?
The InChIKey is CZMDFXSWWFECRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-14(2)26-13-15-10-17(5-9-23(15)29)27-24-19-7-4-16(25)11-22(19)28-21-8-6-18(30-3)12-20(21)24/h4-12,14,26,29H,13H2,1-3H3,(H,27,28).
What are the key properties of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol?
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol has a molecular weight of 421.93 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(propan-2-ylamino)methyl]phenol is sourced from PubChem (CID 44537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).