3-(dibenzylamino)oxybutanoic acid

C18H21NO3 — CID 57058086

IUPAC3-(dibenzylamino)oxybutanoic acid
SMILESCC(CC(=O)O)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-15(12-18(20)21)22-19(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,21)
InChIKeyFYZHACHWFHPZIL-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.48
Rot. Bonds8

About 3-(dibenzylamino)oxybutanoic acid

3-(dibenzylamino)oxybutanoic acid (PubChem CID 57058086) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(dibenzylamino)oxybutanoic acid.

Molecular Properties

Compound Name3-(dibenzylamino)oxybutanoic acid
PubChem CID57058086
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(dibenzylamino)oxybutanoic acid
SMILESCC(CC(=O)O)ON(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-15(12-18(20)21)22-19(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,21)
InChIKeyFYZHACHWFHPZIL-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylethoxy)butanoic acid
CID 43536152
[(2S)-2-(dibenzylamino)oxypropyl] 3-chlorobenzoate
CID 25260505
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
5-(N-benzylanilino)-3-methyl-5-oxopentanoic acid
CID 11709377
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
3-[benzyl(ethoxy)amino]propanoic acid
CID 150666636
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)oxybutanoic acid?
The IUPAC name of 3-(dibenzylamino)oxybutanoic acid (CID 57058086) is 3-(dibenzylamino)oxybutanoic acid.
What is the SMILES notation for 3-(dibenzylamino)oxybutanoic acid?
The canonical SMILES for 3-(dibenzylamino)oxybutanoic acid is CC(CC(=O)O)ON(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylamino)oxybutanoic acid?
The InChIKey is FYZHACHWFHPZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-15(12-18(20)21)22-19(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,21).
What are the key properties of 3-(dibenzylamino)oxybutanoic acid?
3-(dibenzylamino)oxybutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)oxybutanoic acid is sourced from PubChem (CID 57058086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).