ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate

C15H22N4O2 — CID 66190428

IUPACethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate
SMILESCCOC(=O)C(NCCN=[N+]=[N-])c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22N4O2/c1-4-21-15(20)14(17-9-10-18-19-16)13-7-5-12(6-8-13)11(2)3/h5-8,11,14,17H,4,9-10H2,1-3H3
InChIKeyMMNRGKSSRUZMGX-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate

ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate (PubChem CID 66190428) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate
PubChem CID66190428
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nameethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate
SMILESCCOC(=O)C(NCCN=[N+]=[N-])c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22N4O2/c1-4-21-15(20)14(17-9-10-18-19-16)13-7-5-12(6-8-13)11(2)3/h5-8,11,14,17H,4,9-10H2,1-3H3
InChIKeyMMNRGKSSRUZMGX-UHFFFAOYSA-N
XLogP3.31
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.31
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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Related Compounds

ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
CID 66190326
ethyl 2-(2-azidoethylamino)-2-(2-methylphenyl)acetate
CID 66190436
ethyl 2-(2-azidoethylamino)-2-(2,3-dichlorophenyl)acetate
CID 66190048
ethyl 2-(cyclopropylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 61001864
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
2-(2-azidoethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189404
methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
CID 106528993
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(3-azidopropylamino)-2-(1-propylpyrazol-4-yl)acetate
CID 103572230
2-(2-azidoethylamino)-2-(3,4-dichlorophenyl)acetamide
CID 66189867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate?
The IUPAC name of ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate (CID 66190428) is ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate is CCOC(=O)C(NCCN=[N+]=[N-])c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate?
The InChIKey is MMNRGKSSRUZMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-4-21-15(20)14(17-9-10-18-19-16)13-7-5-12(6-8-13)11(2)3/h5-8,11,14,17H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate?
ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate has a molecular weight of 290.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate is sourced from PubChem (CID 66190428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).