methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate

C13H17BrN4O2 — CID 66478796

IUPACmethyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Br)c(C)c1
InChIInChI=1S/C13H17BrN4O2/c1-9-8-10(4-5-11(9)14)12(13(19)20-2)16-6-3-7-17-18-15/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyWXNZFUWJCUFWOC-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate

methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate (PubChem CID 66478796) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
PubChem CID66478796
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Namemethyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Br)c(C)c1
InChIInChI=1S/C13H17BrN4O2/c1-9-8-10(4-5-11(9)14)12(13(19)20-2)16-6-3-7-17-18-15/h4-5,8,12,16H,3,6-7H2,1-2H3
InChIKeyWXNZFUWJCUFWOC-UHFFFAOYSA-N
XLogP3.26
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate?
The IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate (CID 66478796) is methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate?
The canonical SMILES for methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate is COC(=O)C(NCCCN=[N+]=[N-])c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate?
The InChIKey is WXNZFUWJCUFWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-9-8-10(4-5-11(9)14)12(13(19)20-2)16-6-3-7-17-18-15/h4-5,8,12,16H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate?
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate has a molecular weight of 341.21 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate is sourced from PubChem (CID 66478796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).