2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid

C13H18N4O2 — CID 66188813

IUPAC2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C(C)(NCCN=[N+]=[N-])C(=O)O)c(C)c1
InChIInChI=1S/C13H18N4O2/c1-9-4-5-11(10(2)8-9)13(3,12(18)19)15-6-7-16-17-14/h4-5,8,15H,6-7H2,1-3H3,(H,18,19)
InChIKeyVPHOYDPRYLPACV-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.50
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid

2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid (PubChem CID 66188813) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
PubChem CID66188813
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
SMILESCc1ccc(C(C)(NCCN=[N+]=[N-])C(=O)O)c(C)c1
InChIInChI=1S/C13H18N4O2/c1-9-4-5-11(10(2)8-9)13(3,12(18)19)15-6-7-16-17-14/h4-5,8,15H,6-7H2,1-3H3,(H,18,19)
InChIKeyVPHOYDPRYLPACV-UHFFFAOYSA-N
XLogP2.50
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
CID 66190091
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
ethyl 2-(2-azidoethylamino)-2-(3,4-dimethylphenyl)propanoate
CID 66189056
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanamide
CID 82967722
methyl 2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)propanoate
CID 61002978
methyl 2-(2-azidoethylamino)-2-(4-hydroxy-3-methoxyphenyl)propanoate
CID 66190024
2-(cycloheptylamino)-2-(2,4-dimethylphenyl)propanoic acid
CID 60997722
2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 66190491
2-(2-bromoanilino)-2-(2,4-dimethylphenyl)propanoic acid
CID 60992830

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid (CID 66188813) is 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid is Cc1ccc(C(C)(NCCN=[N+]=[N-])C(=O)O)c(C)c1.
What is the InChIKey of 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid?
The InChIKey is VPHOYDPRYLPACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9-4-5-11(10(2)8-9)13(3,12(18)19)15-6-7-16-17-14/h4-5,8,15H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid?
2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 66188813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).