2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid

C11H13BrN4O3 — CID 66188630

IUPAC2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NCCN=[N+]=[N-])C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN4O3/c1-19-9-3-2-7(6-8(9)12)10(11(17)18)14-4-5-15-16-13/h2-3,6,10,14H,4-5H2,1H3,(H,17,18)
InChIKeyKXVVOYDPJLNRLV-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.48
Rot. Bonds7

About 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid

2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid (PubChem CID 66188630) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
PubChem CID66188630
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NCCN=[N+]=[N-])C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN4O3/c1-19-9-3-2-7(6-8(9)12)10(11(17)18)14-4-5-15-16-13/h2-3,6,10,14H,4-5H2,1H3,(H,17,18)
InChIKeyKXVVOYDPJLNRLV-UHFFFAOYSA-N
XLogP2.48
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

2-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762
2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetic acid
CID 66189802
2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81144933
2-(2-azidoethylamino)-2-(3-fluorophenyl)acetic acid
CID 66190399
2-(3-bromo-4-methoxyphenyl)-2-(methanesulfonamido)acetic acid
CID 146092817
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
CID 66190101
2-(2-azidoethylamino)-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822618
2-(3-azidopropylamino)-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 66167007
1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005152
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
2-(3-bromo-4-methoxyphenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 61037179
2-(3-bromo-4-methoxyphenyl)-2-[2-(diethylamino)ethylamino]acetamide
CID 61036831

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid?
The IUPAC name of 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid (CID 66188630) is 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid is COc1ccc(C(NCCN=[N+]=[N-])C(=O)O)cc1Br.
What is the InChIKey of 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid?
The InChIKey is KXVVOYDPJLNRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c1-19-9-3-2-7(6-8(9)12)10(11(17)18)14-4-5-15-16-13/h2-3,6,10,14H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid?
2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid has a molecular weight of 329.15 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid is sourced from PubChem (CID 66188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).