4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine

C14H13N3O4 — CID 43589811

IUPAC4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESCOc1cc(OC)cc(Oc2ccc(N)c3nonc23)c1
InChIInChI=1S/C14H13N3O4/c1-18-8-5-9(19-2)7-10(6-8)20-12-4-3-11(15)13-14(12)17-21-16-13/h3-7H,15H2,1-2H3
InChIKeyPADCQWLKMANSLQ-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.61
Rot. Bonds4

About 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine

4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine (PubChem CID 43589811) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
PubChem CID43589811
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESCOc1cc(OC)cc(Oc2ccc(N)c3nonc23)c1
InChIInChI=1S/C14H13N3O4/c1-18-8-5-9(19-2)7-10(6-8)20-12-4-3-11(15)13-14(12)17-21-16-13/h3-7H,15H2,1-2H3
InChIKeyPADCQWLKMANSLQ-UHFFFAOYSA-N
XLogP2.61
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518735
4-(3-bromo-5-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 81321925
4-N-(2,5-dimethoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518537
4-(1-propan-2-ylpyrazol-4-yl)oxy-2,1,3-benzoxadiazol-7-amine
CID 116800519
4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518701
4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518747
4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518501
4-hexoxy-2,1,3-benzoxadiazol-7-amine
CID 43518753
3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol
CID 43518767
3-(2-ethoxyphenoxy)-5-methoxyaniline
CID 80748914
3-(4-bromo-2-methylphenoxy)-5-methoxyaniline
CID 80749253
7-tert-butyl-2,1,3-benzoxadiazol-4-amine
CID 155467850

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine (CID 43589811) is 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine is COc1cc(OC)cc(Oc2ccc(N)c3nonc23)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is PADCQWLKMANSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-18-8-5-9(19-2)7-10(6-8)20-12-4-3-11(15)13-14(12)17-21-16-13/h3-7H,15H2,1-2H3.
What are the key properties of 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine?
4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 287.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43589811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).