4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline

C17H16N2O3 — CID 143309051

IUPAC4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline
SMILESCOc1cc2cncc(Oc3ccc(N)cc3)c2cc1OC
InChIInChI=1S/C17H16N2O3/c1-20-15-7-11-9-19-10-17(14(11)8-16(15)21-2)22-13-5-3-12(18)4-6-13/h3-10H,18H2,1-2H3
InChIKeyQZYAPDQYYADYET-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.63
Rot. Bonds4

About 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline

4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline (PubChem CID 143309051) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline.

Molecular Properties

Compound Name4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline
PubChem CID143309051
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline
SMILESCOc1cc2cncc(Oc3ccc(N)cc3)c2cc1OC
InChIInChI=1S/C17H16N2O3/c1-20-15-7-11-9-19-10-17(14(11)8-16(15)21-2)22-13-5-3-12(18)4-6-13/h3-10H,18H2,1-2H3
InChIKeyQZYAPDQYYADYET-UHFFFAOYSA-N
XLogP3.63
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)isoquinolin-7-amine
CID 66642834
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
CID 165143775
7-fluoro-4,6-dimethoxyisoquinoline
CID 70978703
4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline
CID 18926100
6-(4-aminophenoxy)isoquinolin-4-ol
CID 174742458
3-[[5-(8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]pyridin-4-amine
CID 90709666
4-(4,6-dimethoxypyrimidin-2-yl)oxyaniline
CID 113292982
4-methoxyaniline;hydrobromide
CID 518270
ethane;4-methoxyaniline
CID 144603339
6-(6,7-dimethoxynaphthalen-1-yl)oxy-1,3-benzothiazol-2-amine
CID 130443924
2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
CID 144620268

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline?
The IUPAC name of 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline (CID 143309051) is 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline.
What is the SMILES notation for 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline?
The canonical SMILES for 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline is COc1cc2cncc(Oc3ccc(N)cc3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline?
The InChIKey is QZYAPDQYYADYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-20-15-7-11-9-19-10-17(14(11)8-16(15)21-2)22-13-5-3-12(18)4-6-13/h3-10H,18H2,1-2H3.
What are the key properties of 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline?
4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline has a molecular weight of 296.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyisoquinolin-4-yl)oxyaniline is sourced from PubChem (CID 143309051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).