4-(6-azidohexoxy)butylbenzene

C16H25N3O — CID 10967751

IUPAC4-(6-azidohexoxy)butylbenzene
SMILES[N-]=[N+]=NCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C16H25N3O/c17-19-18-13-7-1-2-8-14-20-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeyWCQZHSDRTSEYRO-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.90
Rot. Bonds12

About 4-(6-azidohexoxy)butylbenzene

4-(6-azidohexoxy)butylbenzene (PubChem CID 10967751) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(6-azidohexoxy)butylbenzene.

Molecular Properties

Compound Name4-(6-azidohexoxy)butylbenzene
PubChem CID10967751
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-(6-azidohexoxy)butylbenzene
SMILES[N-]=[N+]=NCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C16H25N3O/c17-19-18-13-7-1-2-8-14-20-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeyWCQZHSDRTSEYRO-UHFFFAOYSA-N
XLogP4.90
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-azidohexoxy)butylbenzene?
The IUPAC name of 4-(6-azidohexoxy)butylbenzene (CID 10967751) is 4-(6-azidohexoxy)butylbenzene.
What is the SMILES notation for 4-(6-azidohexoxy)butylbenzene?
The canonical SMILES for 4-(6-azidohexoxy)butylbenzene is [N-]=[N+]=NCCCCCCOCCCCc1ccccc1.
What is the InChIKey of 4-(6-azidohexoxy)butylbenzene?
The InChIKey is WCQZHSDRTSEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c17-19-18-13-7-1-2-8-14-20-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2.
What are the key properties of 4-(6-azidohexoxy)butylbenzene?
4-(6-azidohexoxy)butylbenzene has a molecular weight of 275.40 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azidohexoxy)butylbenzene is sourced from PubChem (CID 10967751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).