3-[[butyl(methyl)amino]methoxy]benzoic acid

C13H19NO3 — CID 22684745

IUPAC3-[[butyl(methyl)amino]methoxy]benzoic acid
SMILESCCCCN(C)COc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-3-4-8-14(2)10-17-12-7-5-6-11(9-12)13(15)16/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyWDWIWBIODJPYLC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.45
Rot. Bonds7

About 3-[[butyl(methyl)amino]methoxy]benzoic acid

3-[[butyl(methyl)amino]methoxy]benzoic acid (PubChem CID 22684745) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[butyl(methyl)amino]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[butyl(methyl)amino]methoxy]benzoic acid
PubChem CID22684745
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[butyl(methyl)amino]methoxy]benzoic acid
SMILESCCCCN(C)COc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-3-4-8-14(2)10-17-12-7-5-6-11(9-12)13(15)16/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyWDWIWBIODJPYLC-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
CID 22686852
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)amino]methoxy]benzoic acid?
The IUPAC name of 3-[[butyl(methyl)amino]methoxy]benzoic acid (CID 22684745) is 3-[[butyl(methyl)amino]methoxy]benzoic acid.
What is the SMILES notation for 3-[[butyl(methyl)amino]methoxy]benzoic acid?
The canonical SMILES for 3-[[butyl(methyl)amino]methoxy]benzoic acid is CCCCN(C)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[butyl(methyl)amino]methoxy]benzoic acid?
The InChIKey is WDWIWBIODJPYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-8-14(2)10-17-12-7-5-6-11(9-12)13(15)16/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[[butyl(methyl)amino]methoxy]benzoic acid?
3-[[butyl(methyl)amino]methoxy]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)amino]methoxy]benzoic acid is sourced from PubChem (CID 22684745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).