4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H16N4O2 — CID 5328848

IUPAC4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC
InChIInChI=1S/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22)
InChIKeyMZQKSJFIOAVZJR-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.45
Rot. Bonds4

About 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328848) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328848
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC
InChIInChI=1S/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22)
InChIKeyMZQKSJFIOAVZJR-UHFFFAOYSA-N
XLogP3.45
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328848) is 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC.
What is the InChIKey of 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is MZQKSJFIOAVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).