4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine

C23H23N3O — CID 10689696

IUPAC4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
SMILESCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC(C)C
InChIInChI=1S/C23H23N3O/c1-15(2)27-22-14-16(12-13-21(22)24-3)25-23-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)23/h4-15,24H,1-3H3,(H,25,26)
InChIKeyBLQDBFSUOJKASP-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.96
Rot. Bonds5

About 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine

4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine (PubChem CID 10689696) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
PubChem CID10689696
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
SMILESCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC(C)C
InChIInChI=1S/C23H23N3O/c1-15(2)27-22-14-16(12-13-21(22)24-3)25-23-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)23/h4-15,24H,1-3H3,(H,25,26)
InChIKeyBLQDBFSUOJKASP-UHFFFAOYSA-N
XLogP5.96
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.96
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_NH_alk_B(3)', '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-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
The IUPAC name of 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine (CID 10689696) is 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
The canonical SMILES for 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine is CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC(C)C.
What is the InChIKey of 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
The InChIKey is BLQDBFSUOJKASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-15(2)27-22-14-16(12-13-21(22)24-3)25-23-17-8-4-6-10-19(17)26-20-11-7-5-9-18(20)23/h4-15,24H,1-3H3,(H,25,26).
What are the key properties of 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine?
4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-acridin-9-yl-1-N-methyl-2-propan-2-yloxybenzene-1,4-diamine is sourced from PubChem (CID 10689696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).