methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate

C13H18N4O3 — CID 66189115

IUPACmethyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(OC)cc1
InChIInChI=1S/C13H18N4O3/c1-19-11-6-4-10(5-7-11)12(13(18)20-2)15-8-3-9-16-17-14/h4-7,12,15H,3,8-9H2,1-2H3
InChIKeyDINWAQMGFIIZNO-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.20
Rot. Bonds8

About methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate

methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate (PubChem CID 66189115) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
PubChem CID66189115
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(OC)cc1
InChIInChI=1S/C13H18N4O3/c1-19-11-6-4-10(5-7-11)12(13(18)20-2)15-8-3-9-16-17-14/h4-7,12,15H,3,8-9H2,1-2H3
InChIKeyDINWAQMGFIIZNO-UHFFFAOYSA-N
XLogP2.20
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499
2-(3-azidopropylamino)-2-(4-tert-butylphenyl)acetamide
CID 66165567
2-(3-azidopropylamino)-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 66167007
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
CID 66189317
2-(3-azidopropylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189497
ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
CID 66190326
methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
CID 106528993
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
CID 66190101

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate (CID 66189115) is methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate is COC(=O)C(NCCCN=[N+]=[N-])c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate?
The InChIKey is DINWAQMGFIIZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-19-11-6-4-10(5-7-11)12(13(18)20-2)15-8-3-9-16-17-14/h4-7,12,15H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate?
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate has a molecular weight of 278.31 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 66189115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).