3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid

C9H11BrN2O2 — CID 112581911

IUPAC3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(Br)n1
InChIInChI=1S/C9H11BrN2O2/c10-8-3-1-2-7(12-8)6-11-5-4-9(13)14/h1-3,11H,4-6H2,(H,13,14)
InChIKeyAMXAVJUDYJXZIB-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.41
Rot. Bonds5

About 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid

3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid (PubChem CID 112581911) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid
PubChem CID112581911
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(Br)n1
InChIInChI=1S/C9H11BrN2O2/c10-8-3-1-2-7(12-8)6-11-5-4-9(13)14/h1-3,11H,4-6H2,(H,13,14)
InChIKeyAMXAVJUDYJXZIB-UHFFFAOYSA-N
XLogP1.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-2-pyridinyl)methylcarbamic acid
CID 87415721
4-[(6-bromo-2-pyridinyl)methylamino]butan-1-ol
CID 106840570
2-[(6-bromo-2-pyridinyl)methylamino]ethanesulfonamide
CID 112581934
N-[2-[(6-bromo-2-pyridinyl)methylamino]ethyl]methanesulfonamide
CID 112581880
N-[(6-bromo-2-pyridinyl)methyl]hexan-1-amine
CID 91610818
2-[(6-bromo-2-pyridinyl)methylamino]-N-propan-2-ylacetamide
CID 112581940
4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenol
CID 115978503
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 112582147
3-[(6-methyl-2-pyridinyl)methylamino]propanamide
CID 62323562
4-[(6-bromopyridine-2-carbonyl)amino]butanoic acid
CID 19966484
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid?
The IUPAC name of 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid (CID 112581911) is 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid is O=C(O)CCNCc1cccc(Br)n1.
What is the InChIKey of 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid?
The InChIKey is AMXAVJUDYJXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-8-3-1-2-7(12-8)6-11-5-4-9(13)14/h1-3,11H,4-6H2,(H,13,14).
What are the key properties of 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid?
3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-pyridinyl)methylamino]propanoic acid is sourced from PubChem (CID 112581911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).