methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate

C12H16N4O2 — CID 118131937

IUPACmethyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(C)CN=[N+]=[N-])c1
InChIInChI=1S/C12H16N4O2/c1-9(7-15-16-13)14-8-10-4-3-5-11(6-10)12(17)18-2/h3-6,9,14H,7-8H2,1-2H3
InChIKeyVZUXOMWCURBXIG-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.26
Rot. Bonds6

About methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate

methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate (PubChem CID 118131937) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate
PubChem CID118131937
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namemethyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(C)CN=[N+]=[N-])c1
InChIInChI=1S/C12H16N4O2/c1-9(7-15-16-13)14-8-10-4-3-5-11(6-10)12(17)18-2/h3-6,9,14H,7-8H2,1-2H3
InChIKeyVZUXOMWCURBXIG-UHFFFAOYSA-N
XLogP2.26
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate (CID 118131937) is methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate is COC(=O)c1cccc(CNC(C)CN=[N+]=[N-])c1.
What is the InChIKey of methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate?
The InChIKey is VZUXOMWCURBXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-9(7-15-16-13)14-8-10-4-3-5-11(6-10)12(17)18-2/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate?
methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate has a molecular weight of 248.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 118131937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).