tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate

C13H18N4O2 — CID 150442768

IUPACtert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)15-8-10-4-6-11(7-5-10)9-16-17-14/h4-7H,8-9H2,1-3H3,(H,15,18)
InChIKeyHMCUEKPSQYHYTN-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate (PubChem CID 150442768) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
PubChem CID150442768
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)15-8-10-4-6-11(7-5-10)9-16-17-14/h4-7H,8-9H2,1-3H3,(H,15,18)
InChIKeyHMCUEKPSQYHYTN-UHFFFAOYSA-N
XLogP3.52
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
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

tert-butyl N-[[4-(isothiocyanatomethyl)phenyl]methyl]carbamate
CID 10850230
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CID 121478558
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tert-butyl N-[[5-(azidomethyl)-1,3-thiazol-2-yl]methyl]carbamate
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tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
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tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
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tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
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tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
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tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate (CID 150442768) is tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate?
The InChIKey is HMCUEKPSQYHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)19-12(18)15-8-10-4-6-11(7-5-10)9-16-17-14/h4-7H,8-9H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 150442768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).