[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate

C16H23N3O2 — CID 18407334

IUPAC[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate
SMILESCC(=O)OCC(CN=[N+]=[N-])Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N3O2/c1-12(20)21-11-14(10-18-19-17)9-13-5-7-15(8-6-13)16(2,3)4/h5-8,14H,9-11H2,1-4H3
InChIKeyGMVIPMXLILHYRS-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.02
Rot. Bonds6

About [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate

[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate (PubChem CID 18407334) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate.

Molecular Properties

Compound Name[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate
PubChem CID18407334
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate
SMILESCC(=O)OCC(CN=[N+]=[N-])Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N3O2/c1-12(20)21-11-14(10-18-19-17)9-13-5-7-15(8-6-13)16(2,3)4/h5-8,14H,9-11H2,1-4H3
InChIKeyGMVIPMXLILHYRS-UHFFFAOYSA-N
XLogP4.02
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate?
The IUPAC name of [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate (CID 18407334) is [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate.
What is the SMILES notation for [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate?
The canonical SMILES for [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate is CC(=O)OCC(CN=[N+]=[N-])Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate?
The InChIKey is GMVIPMXLILHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(20)21-11-14(10-18-19-17)9-13-5-7-15(8-6-13)16(2,3)4/h5-8,14H,9-11H2,1-4H3.
What are the key properties of [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate?
[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate has a molecular weight of 289.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate is sourced from PubChem (CID 18407334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).