ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate

C14H19BrN4O2 — CID 66190529

IUPACethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
SMILESCCOC(=O)C(C)(NCCCN=[N+]=[N-])c1ccccc1Br
InChIInChI=1S/C14H19BrN4O2/c1-3-21-13(20)14(2,17-9-6-10-18-19-16)11-7-4-5-8-12(11)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3
InChIKeyZSJDQPLERFPCQF-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.52
Rot. Bonds8

About ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate

ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate (PubChem CID 66190529) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
PubChem CID66190529
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Nameethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
SMILESCCOC(=O)C(C)(NCCCN=[N+]=[N-])c1ccccc1Br
InChIInChI=1S/C14H19BrN4O2/c1-3-21-13(20)14(2,17-9-6-10-18-19-16)11-7-4-5-8-12(11)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3
InChIKeyZSJDQPLERFPCQF-UHFFFAOYSA-N
XLogP3.52
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.52
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'}

Analyze ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-bromophenyl)-2-(2-methoxyethylamino)propanoate
CID 62540113
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
ethyl 2-(3-azidopropylamino)-2-pyridin-3-ylpropanoate
CID 66189937
ethyl 2-(2-azidoethylamino)-2-pyridin-2-ylpropanoate
CID 66189843
ethyl 2-(2-bromophenyl)-2-(cyclopentylamino)propanoate
CID 60998155
ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
2-(3-azidopropylamino)-2-(4-ethoxyphenyl)propanamide
CID 66167212
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230
2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
CID 66190091
ethyl 2-(2-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate?
The IUPAC name of ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate (CID 66190529) is ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate?
The canonical SMILES for ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate is CCOC(=O)C(C)(NCCCN=[N+]=[N-])c1ccccc1Br.
What is the InChIKey of ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate?
The InChIKey is ZSJDQPLERFPCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-3-21-13(20)14(2,17-9-6-10-18-19-16)11-7-4-5-8-12(11)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate?
ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate has a molecular weight of 355.24 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate is sourced from PubChem (CID 66190529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).