2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid

C14H20N4O2 — CID 66190091

IUPAC2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(C(C)(NCCCN=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C14H20N4O2/c1-10-5-6-11(2)12(9-10)14(3,13(19)20)16-7-4-8-17-18-15/h5-6,9,16H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyRZKKGJWSNXASIE-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.89
Rot. Bonds7

About 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid

2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid (PubChem CID 66190091) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
PubChem CID66190091
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
SMILESCc1ccc(C)c(C(C)(NCCCN=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C14H20N4O2/c1-10-5-6-11(2)12(9-10)14(3,13(19)20)16-7-4-8-17-18-15/h5-6,9,16H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyRZKKGJWSNXASIE-UHFFFAOYSA-N
XLogP2.89
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.89
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-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
CID 66188813
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 66190491
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
CID 66190529
2-(3-azidopropylamino)-2-(4-iodophenyl)propanamide
CID 114083108
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
2-(3-azidopropylamino)-2-(4-hydroxy-3-methoxyphenyl)propanamide
CID 66165562
2-(3-azidopropylamino)-2-(4-ethoxyphenyl)propanamide
CID 66167212

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid (CID 66190091) is 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid is Cc1ccc(C)c(C(C)(NCCCN=[N+]=[N-])C(=O)O)c1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid?
The InChIKey is RZKKGJWSNXASIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10-5-6-11(2)12(9-10)14(3,13(19)20)16-7-4-8-17-18-15/h5-6,9,16H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid?
2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 66190091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).