2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid

C11H13BrN4O2 — CID 66189213

IUPAC2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
SMILESCC(NCCN=[N+]=[N-])(C(=O)O)c1ccccc1Br
InChIInChI=1S/C11H13BrN4O2/c1-11(10(17)18,14-6-7-15-16-13)8-4-2-3-5-9(8)12/h2-5,14H,6-7H2,1H3,(H,17,18)
InChIKeyKHSSBGJJGFQPBA-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.65
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid

2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid (PubChem CID 66189213) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
PubChem CID66189213
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
SMILESCC(NCCN=[N+]=[N-])(C(=O)O)c1ccccc1Br
InChIInChI=1S/C11H13BrN4O2/c1-11(10(17)18,14-6-7-15-16-13)8-4-2-3-5-9(8)12/h2-5,14H,6-7H2,1H3,(H,17,18)
InChIKeyKHSSBGJJGFQPBA-UHFFFAOYSA-N
XLogP2.65
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.65
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-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
ethyl 2-(3-azidopropylamino)-2-(2-bromophenyl)propanoate
CID 66190529
2-(2-azidoethylamino)-2-(2,4-dimethylphenyl)propanoic acid
CID 66188813
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
CID 66190091
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanamide
CID 82967722
2-(2-ethoxyphenyl)-2-(propylamino)propanoic acid
CID 43754018
2-(2-azidoethylamino)-2-naphthalen-2-ylpropanamide
CID 66191641
2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 66190491
2-(2-azidoethylamino)-2-phenylbutanamide
CID 66191038

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid (CID 66189213) is 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid is CC(NCCN=[N+]=[N-])(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid?
The InChIKey is KHSSBGJJGFQPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-11(10(17)18,14-6-7-15-16-13)8-4-2-3-5-9(8)12/h2-5,14H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid?
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid has a molecular weight of 313.16 g/mol, XLogP of 2.65, 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-bromophenyl)propanoic acid is sourced from PubChem (CID 66189213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).