4-hexoxy-2,1,3-benzoxadiazol-7-amine

C12H17N3O2 — CID 43518753

IUPAC4-hexoxy-2,1,3-benzoxadiazol-7-amine
SMILESCCCCCCOc1ccc(N)c2nonc12
InChIInChI=1S/C12H17N3O2/c1-2-3-4-5-8-16-10-7-6-9(13)11-12(10)15-17-14-11/h6-7H,2-5,8,13H2,1H3
InChIKeySIOIZECHNMXBBH-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.76
Rot. Bonds6

About 4-hexoxy-2,1,3-benzoxadiazol-7-amine

4-hexoxy-2,1,3-benzoxadiazol-7-amine (PubChem CID 43518753) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-hexoxy-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-hexoxy-2,1,3-benzoxadiazol-7-amine
PubChem CID43518753
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-hexoxy-2,1,3-benzoxadiazol-7-amine
SMILESCCCCCCOc1ccc(N)c2nonc12
InChIInChI=1S/C12H17N3O2/c1-2-3-4-5-8-16-10-7-6-9(13)11-12(10)15-17-14-11/h6-7H,2-5,8,13H2,1H3
InChIKeySIOIZECHNMXBBH-UHFFFAOYSA-N
XLogP2.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hexoxy-2,1,3-benzoxadiazol-7-amine 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

3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol
CID 43518767
4-(2-methoxyethoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518708
2-octoxyaniline
CID 14747235
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
4-octoxy-2-propoxyaniline
CID 63676334
4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
CID 102475929
6-hexoxy-2-propoxypyridin-3-amine
CID 43262487
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
4-fluoro-2-octoxyaniline
CID 43128998
5-chloro-2-decoxyaniline
CID 55187694
5-bromo-2-hexoxyaniline
CID 28994958
5-methoxy-2-nonoxyaniline
CID 43128995

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-hexoxy-2,1,3-benzoxadiazol-7-amine (CID 43518753) is 4-hexoxy-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-hexoxy-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-hexoxy-2,1,3-benzoxadiazol-7-amine is CCCCCCOc1ccc(N)c2nonc12.
What is the InChIKey of 4-hexoxy-2,1,3-benzoxadiazol-7-amine?
The InChIKey is SIOIZECHNMXBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-4-5-8-16-10-7-6-9(13)11-12(10)15-17-14-11/h6-7H,2-5,8,13H2,1H3.
What are the key properties of 4-hexoxy-2,1,3-benzoxadiazol-7-amine?
4-hexoxy-2,1,3-benzoxadiazol-7-amine has a molecular weight of 235.29 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43518753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).