N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine

C19H16N2O2 — CID 25000333

IUPACN-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine
SMILESC#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C19H16N2O2/c1-4-13-6-5-7-14(10-13)21-16-8-9-20-17-12-19(23-3)18(22-2)11-15(16)17/h1,5-12H,2-3H3,(H,20,21)
InChIKeyWMAOMQUWVSXRPR-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.98
Rot. Bonds4

About N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine

N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine (PubChem CID 25000333) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine
PubChem CID25000333
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC NameN-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine
SMILESC#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C19H16N2O2/c1-4-13-6-5-7-14(10-13)21-16-8-9-20-17-12-19(23-3)18(22-2)11-15(16)17/h1,5-12H,2-3H3,(H,20,21)
InChIKeyWMAOMQUWVSXRPR-UHFFFAOYSA-N
XLogP3.98
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine (CID 25000333) is N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine is C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine?
The InChIKey is WMAOMQUWVSXRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-4-13-6-5-7-14(10-13)21-16-8-9-20-17-12-19(23-3)18(22-2)11-15(16)17/h1,5-12H,2-3H3,(H,20,21).
What are the key properties of N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine?
N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine has a molecular weight of 304.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-dimethoxyquinolin-4-amine is sourced from PubChem (CID 25000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).