1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine

C21H19N3 — CID 25926

IUPAC1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C21H19N3/c1-24(2)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)
InChIKeyWBERNRVMJQYKKR-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.20
Rot. Bonds3

About 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 25926) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID25926
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C21H19N3/c1-24(2)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)
InChIKeyWBERNRVMJQYKKR-UHFFFAOYSA-N
XLogP5.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine (CID 25926) is 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is WBERNRVMJQYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-24(2)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23).
What are the key properties of 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 313.40 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-acridin-9-yl-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 25926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).