7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran

C13H17N3O2 — CID 61397191

IUPAC7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cccc(OCCCN=[N+]=[N-])c2O1
InChIInChI=1S/C13H17N3O2/c1-13(2)9-10-5-3-6-11(12(10)18-13)17-8-4-7-15-16-14/h3,5-6H,4,7-9H2,1-2H3
InChIKeyJYXWYCABNXWMKX-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.48
Rot. Bonds5

About 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran

7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 61397191) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
PubChem CID61397191
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cccc(OCCCN=[N+]=[N-])c2O1
InChIInChI=1S/C13H17N3O2/c1-13(2)9-10-5-3-6-11(12(10)18-13)17-8-4-7-15-16-14/h3,5-6H,4,7-9H2,1-2H3
InChIKeyJYXWYCABNXWMKX-UHFFFAOYSA-N
XLogP3.48
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran 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

2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
CID 30075050
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
CID 64804749
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
CID 141497345
2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]cyclopentan-1-ol
CID 79563593
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
CID 82850589
N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884108

Frequently Asked Questions

What is the IUPAC name of 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran (CID 61397191) is 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cccc(OCCCN=[N+]=[N-])c2O1.
What is the InChIKey of 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is JYXWYCABNXWMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2)9-10-5-3-6-11(12(10)18-13)17-8-4-7-15-16-14/h3,5-6H,4,7-9H2,1-2H3.
What are the key properties of 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran?
7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 247.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 61397191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).