ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate

C15H22N4O2 — CID 66189056

IUPACethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
SMILESCCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(C)c(C)c1
InChIInChI=1S/C15H22N4O2/c1-5-21-14(20)15(4,17-8-9-18-19-16)13-7-6-11(2)12(3)10-13/h6-7,10,17H,5,8-9H2,1-4H3
InChIKeyJKYPQSMNXBBRQT-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.98
Rot. Bonds7

About ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate

ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate (PubChem CID 66189056) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
PubChem CID66189056
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nameethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
SMILESCCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(C)c(C)c1
InChIInChI=1S/C15H22N4O2/c1-5-21-14(20)15(4,17-8-9-18-19-16)13-7-6-11(2)12(3)10-13/h6-7,10,17H,5,8-9H2,1-4H3
InChIKeyJKYPQSMNXBBRQT-UHFFFAOYSA-N
XLogP2.98
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.98
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-(4-methylsulfanylphenyl)propanoate
CID 66191230
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate
CID 66190024
ethyl 2-(2-azidoethylamino)-2-pyridin-2-ylpropanoate
CID 66189843
ethyl 2-(2-azidoethylamino)-2-(1,3-thiazol-2-yl)propanoate
CID 66188847
ethyl 2-(3-azidopropylamino)-2-pyridin-3-ylpropanoate
CID 66189937
ethyl 2-(3,4-dimethylphenyl)-2-(propan-2-ylamino)propanoate
CID 60788348
2-(2-azidoethylamino)-2-naphthalen-2-ylpropanamide
CID 66191641
ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
CID 66190529
ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate?
The IUPAC name of ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate (CID 66189056) is ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate?
The canonical SMILES for ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate is CCOC(=O)C(C)(NCCN=[N+]=[N-])c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate?
The InChIKey is JKYPQSMNXBBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-5-21-14(20)15(4,17-8-9-18-19-16)13-7-6-11(2)12(3)10-13/h6-7,10,17H,5,8-9H2,1-4H3.
What are the key properties of ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate?
ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate has a molecular weight of 290.37 g/mol, XLogP of 2.98, 7 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-(3,4-dimethylphenyl)propanoate is sourced from PubChem (CID 66189056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).