2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid

C11H13IN4O2 — CID 114283036

IUPAC2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C11H13IN4O2/c12-9-4-2-8(3-5-9)10(11(17)18)14-6-1-7-15-16-13/h2-5,10,14H,1,6-7H2,(H,17,18)
InChIKeyQLFHKFBAUQQVCH-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.71
Rot. Bonds7

About 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid

2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid (PubChem CID 114283036) has the molecular formula C11H13IN4O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid
PubChem CID114283036
Molecular FormulaC11H13IN4O2
Molecular Weight360.16 g/mol
Exact Mass360.01
IUPAC Name2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C11H13IN4O2/c12-9-4-2-8(3-5-9)10(11(17)18)14-6-1-7-15-16-13/h2-5,10,14H,1,6-7H2,(H,17,18)
InChIKeyQLFHKFBAUQQVCH-UHFFFAOYSA-N
XLogP2.71
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.71
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-azidopropylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189497
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
CID 66190101
2-(2-azidoethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189404
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetic acid
CID 66190099
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453718
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
2-(3-azidopropylamino)-2-(4-tert-butylphenyl)acetamide
CID 66165567
2-(2-azidoethylamino)-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822618
2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81144933
2-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid (CID 114283036) is 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid is [N-]=[N+]=NCCCNC(C(=O)O)c1ccc(I)cc1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid?
The InChIKey is QLFHKFBAUQQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2/c12-9-4-2-8(3-5-9)10(11(17)18)14-6-1-7-15-16-13/h2-5,10,14H,1,6-7H2,(H,17,18).
What are the key properties of 2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid?
2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid has a molecular weight of 360.16 g/mol, XLogP of 2.71, 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-(4-iodophenyl)acetic acid is sourced from PubChem (CID 114283036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).