4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine

C20H16ClN3O — CID 56666124

IUPAC4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N)cc3)c2c1
InChIInChI=1S/C20H16ClN3O/c1-25-15-7-9-18-17(11-15)20(23-14-5-3-13(22)4-6-14)16-8-2-12(21)10-19(16)24-18/h2-11H,22H2,1H3,(H,23,24)
InChIKeyRJCVPTNTFHHQJG-UHFFFAOYSA-N
MW349.82 g/mol
LogP5.38
Rot. Bonds3

About 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine

4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine (PubChem CID 56666124) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
PubChem CID56666124
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N)cc3)c2c1
InChIInChI=1S/C20H16ClN3O/c1-25-15-7-9-18-17(11-15)20(23-14-5-3-13(22)4-6-14)16-8-2-12(21)10-19(16)24-18/h2-11H,22H2,1H3,(H,23,24)
InChIKeyRJCVPTNTFHHQJG-UHFFFAOYSA-N
XLogP5.38
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine (CID 56666124) is 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N)cc3)c2c1.
What is the InChIKey of 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine?
The InChIKey is RJCVPTNTFHHQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-25-15-7-9-18-17(11-15)20(23-14-5-3-13(22)4-6-14)16-8-2-12(21)10-19(16)24-18/h2-11H,22H2,1H3,(H,23,24).
What are the key properties of 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine?
4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine has a molecular weight of 349.82 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine is sourced from PubChem (CID 56666124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).