3-[4-methoxybutyl(methyl)amino]propanoic acid

C9H19NO3 — CID 115741294

IUPAC3-[4-methoxybutyl(methyl)amino]propanoic acid
SMILESCOCCCCN(C)CCC(=O)O
InChIInChI=1S/C9H19NO3/c1-10(7-5-9(11)12)6-3-4-8-13-2/h3-8H2,1-2H3,(H,11,12)
InChIKeyICAXZHRPIBMYQX-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.82
Rot. Bonds8

About 3-[4-methoxybutyl(methyl)amino]propanoic acid

3-[4-methoxybutyl(methyl)amino]propanoic acid (PubChem CID 115741294) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 3-[4-methoxybutyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxybutyl(methyl)amino]propanoic acid
PubChem CID115741294
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name3-[4-methoxybutyl(methyl)amino]propanoic acid
SMILESCOCCCCN(C)CCC(=O)O
InChIInChI=1S/C9H19NO3/c1-10(7-5-9(11)12)6-3-4-8-13-2/h3-8H2,1-2H3,(H,11,12)
InChIKeyICAXZHRPIBMYQX-UHFFFAOYSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-methoxybutyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[4-methoxybutyl(methyl)amino]propanoic acid (CID 115741294) is 3-[4-methoxybutyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-methoxybutyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[4-methoxybutyl(methyl)amino]propanoic acid is COCCCCN(C)CCC(=O)O.
What is the InChIKey of 3-[4-methoxybutyl(methyl)amino]propanoic acid?
The InChIKey is ICAXZHRPIBMYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-10(7-5-9(11)12)6-3-4-8-13-2/h3-8H2,1-2H3,(H,11,12).
What are the key properties of 3-[4-methoxybutyl(methyl)amino]propanoic acid?
3-[4-methoxybutyl(methyl)amino]propanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxybutyl(methyl)amino]propanoic acid is sourced from PubChem (CID 115741294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).