2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid

C12H14Cl2N4O2 — CID 66191278

IUPAC2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
SMILESCC(NCCCN=[N+]=[N-])(C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N4O2/c1-12(11(19)20,16-5-2-6-17-18-15)9-4-3-8(13)7-10(9)14/h3-4,7,16H,2,5-6H2,1H3,(H,19,20)
InChIKeyAXPCPTOSEBATOE-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.58
Rot. Bonds7

About 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid

2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid (PubChem CID 66191278) has the molecular formula C12H14Cl2N4O2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
PubChem CID66191278
Molecular FormulaC12H14Cl2N4O2
Molecular Weight317.18 g/mol
Exact Mass316.05
IUPAC Name2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
SMILESCC(NCCCN=[N+]=[N-])(C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N4O2/c1-12(11(19)20,16-5-2-6-17-18-15)9-4-3-8(13)7-10(9)14/h3-4,7,16H,2,5-6H2,1H3,(H,19,20)
InChIKeyAXPCPTOSEBATOE-UHFFFAOYSA-N
XLogP3.58
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.58
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'}

Analyze 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid 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

2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
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-(2,4-dimethylphenyl)propanoic acid
CID 66188813
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213
2-(2,5-dichlorophenyl)-2-(ethylamino)propanoic acid
CID 43753845
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
2-(3-azidopropylamino)-2-(4-hydroxy-3-methoxyphenyl)propanamide
CID 66165562
2-(3-azidopropylamino)-2-(4-iodophenyl)propanamide
CID 114083108
2-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891609

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid (CID 66191278) is 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid is CC(NCCCN=[N+]=[N-])(C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid?
The InChIKey is AXPCPTOSEBATOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2/c1-12(11(19)20,16-5-2-6-17-18-15)9-4-3-8(13)7-10(9)14/h3-4,7,16H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid?
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.58, 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-(2,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 66191278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).