4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine

C13H12N4O2 — CID 43518501

IUPAC4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCOc1ccc(Nc2ccc(N)c3nonc23)cc1
InChIInChI=1S/C13H12N4O2/c1-18-9-4-2-8(3-5-9)15-11-7-6-10(14)12-13(11)17-19-16-12/h2-7,15H,14H2,1H3
InChIKeyHFGVBXHCZLCPKB-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.56
Rot. Bonds3

About 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518501) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518501
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESCOc1ccc(Nc2ccc(N)c3nonc23)cc1
InChIInChI=1S/C13H12N4O2/c1-18-9-4-2-8(3-5-9)15-11-7-6-10(14)12-13(11)17-19-16-12/h2-7,15H,14H2,1H3
InChIKeyHFGVBXHCZLCPKB-UHFFFAOYSA-N
XLogP2.56
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2,5-dimethoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518537
4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518558
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
4-N-(2,3-dihydro-1H-inden-5-yl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518541
3-N-(4-methoxyphenyl)pyridine-3,4-diamine
CID 13441292
4-N-(4-methoxyphenyl)pyridine-3,4-diamine
CID 13287152
4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43589811
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
4-N-(4-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43436240
4-N-(5-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43555542
5-hydrazinyl-N-(4-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 3381891
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 43518501) is 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine is COc1ccc(Nc2ccc(N)c3nonc23)cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is HFGVBXHCZLCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-18-9-4-2-8(3-5-9)15-11-7-6-10(14)12-13(11)17-19-16-12/h2-7,15H,14H2,1H3.
What are the key properties of 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 256.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).