1-[2-(4-azidophenoxy)ethyl]azepane

C14H20N4O — CID 150834626

IUPAC1-[2-(4-azidophenoxy)ethyl]azepane
SMILES[N-]=[N+]=Nc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C14H20N4O/c15-17-16-13-5-7-14(8-6-13)19-12-11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-12H2
InChIKeyKMSICIGXRYRNAO-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.88
Rot. Bonds5

About 1-[2-(4-azidophenoxy)ethyl]azepane

1-[2-(4-azidophenoxy)ethyl]azepane (PubChem CID 150834626) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[2-(4-azidophenoxy)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(4-azidophenoxy)ethyl]azepane
PubChem CID150834626
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1-[2-(4-azidophenoxy)ethyl]azepane
SMILES[N-]=[N+]=Nc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C14H20N4O/c15-17-16-13-5-7-14(8-6-13)19-12-11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-12H2
InChIKeyKMSICIGXRYRNAO-UHFFFAOYSA-N
XLogP3.88
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

1-[2-(4-azido-2-chlorophenoxy)ethyl]piperidine
CID 150844111
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide
CID 169366049
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
N-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20986071
lithium 1-[2-(phenoxy)ethyl]piperidine
CID 57351466
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-azidophenoxy)ethyl]azepane?
The IUPAC name of 1-[2-(4-azidophenoxy)ethyl]azepane (CID 150834626) is 1-[2-(4-azidophenoxy)ethyl]azepane.
What is the SMILES notation for 1-[2-(4-azidophenoxy)ethyl]azepane?
The canonical SMILES for 1-[2-(4-azidophenoxy)ethyl]azepane is [N-]=[N+]=Nc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of 1-[2-(4-azidophenoxy)ethyl]azepane?
The InChIKey is KMSICIGXRYRNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c15-17-16-13-5-7-14(8-6-13)19-12-11-18-9-3-1-2-4-10-18/h5-8H,1-4,9-12H2.
What are the key properties of 1-[2-(4-azidophenoxy)ethyl]azepane?
1-[2-(4-azidophenoxy)ethyl]azepane has a molecular weight of 260.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-azidophenoxy)ethyl]azepane is sourced from PubChem (CID 150834626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).