3-[(2,6-dichlorophenyl)methylamino]propanoic acid

C10H11Cl2NO2 — CID 5063831

IUPAC3-[(2,6-dichlorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C10H11Cl2NO2/c11-8-2-1-3-9(12)7(8)6-13-5-4-10(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyVJHMEJSSMAWDQU-UHFFFAOYSA-N
MW248.11 g/mol
LogP2.56
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methylamino]propanoic acid

3-[(2,6-dichlorophenyl)methylamino]propanoic acid (PubChem CID 5063831) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylamino]propanoic acid
PubChem CID5063831
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name3-[(2,6-dichlorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C10H11Cl2NO2/c11-8-2-1-3-9(12)7(8)6-13-5-4-10(14)15/h1-3,13H,4-6H2,(H,14,15)
InChIKeyVJHMEJSSMAWDQU-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylamino]propanoic acid (CID 5063831) is 3-[(2,6-dichlorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylamino]propanoic acid?
The InChIKey is VJHMEJSSMAWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-8-2-1-3-9(12)7(8)6-13-5-4-10(14)15/h1-3,13H,4-6H2,(H,14,15).
What are the key properties of 3-[(2,6-dichlorophenyl)methylamino]propanoic acid?
3-[(2,6-dichlorophenyl)methylamino]propanoic acid has a molecular weight of 248.11 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 5063831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).