ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate

C14H19ClN4O2 — CID 66188930

IUPACethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C(C)(NCCCN=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O2/c1-3-21-13(20)14(2,17-9-4-10-18-19-16)11-5-7-12(15)8-6-11/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyCJXBPHWZFMOBAT-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.41
Rot. Bonds8

About ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate

ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate (PubChem CID 66188930) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
PubChem CID66188930
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Nameethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C(C)(NCCCN=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O2/c1-3-21-13(20)14(2,17-9-4-10-18-19-16)11-5-7-12(15)8-6-11/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyCJXBPHWZFMOBAT-UHFFFAOYSA-N
XLogP3.41
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.41
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-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
ethyl 2-(3-azidopropylamino)-2-pyridin-3-ylpropanoate
CID 66189937
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230
ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
CID 66190529
2-(3-azidopropylamino)-2-(4-iodophenyl)propanamide
CID 114083108
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
ethyl 2-(4-propan-2-ylphenyl)-2-(propylamino)propanoate
CID 60796519
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
2-(3-azidopropylamino)-2-(4-hydroxy-3-methoxyphenyl)propanamide
CID 66165562
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
ethyl 2-(2-azidoethylamino)-2-pyridin-2-ylpropanoate
CID 66189843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate?
The IUPAC name of ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate (CID 66188930) is ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate?
The canonical SMILES for ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate is CCOC(=O)C(C)(NCCCN=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate?
The InChIKey is CJXBPHWZFMOBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-3-21-13(20)14(2,17-9-4-10-18-19-16)11-5-7-12(15)8-6-11/h5-8,17H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate?
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate has a molecular weight of 310.79 g/mol, XLogP of 3.41, 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-(4-chlorophenyl)propanoate is sourced from PubChem (CID 66188930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).