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

C11H13BrN4O2 — CID 66190101

IUPAC2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4O2/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)
InChIKeyUMFZYFYXZYVMBS-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.86
Rot. Bonds7

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

2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid (PubChem CID 66190101) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
PubChem CID66190101
Molecular FormulaC11H13BrN4O2
Molecular Weight313.15 g/mol
Exact Mass312.02
IUPAC Name2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrN4O2/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)
InChIKeyUMFZYFYXZYVMBS-UHFFFAOYSA-N
XLogP2.86
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.86
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-(3-azidopropylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189497
2-(3-azidopropylamino)-2-(4-iodophenyl)acetic acid
CID 114283036
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-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762
2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453718
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
2-(3-azidopropylamino)-2-(4-tert-butylphenyl)acetamide
CID 66165567
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 66188630

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid (CID 66190101) is 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid is [N-]=[N+]=NCCCNC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid?
The InChIKey is UMFZYFYXZYVMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/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-bromophenyl)acetic acid?
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid has a molecular weight of 313.15 g/mol, XLogP of 2.86, 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-bromophenyl)acetic acid is sourced from PubChem (CID 66190101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).