3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid

C16H25NO3 — CID 22686852

IUPAC3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
SMILESCC(C)CN(COc1cccc(C(=O)O)c1)CC(C)C
InChIInChI=1S/C16H25NO3/c1-12(2)9-17(10-13(3)4)11-20-15-7-5-6-14(8-15)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyLILNQCSOVJDXOT-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.34
Rot. Bonds8

About 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid

3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid (PubChem CID 22686852) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
PubChem CID22686852
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
SMILESCC(C)CN(COc1cccc(C(=O)O)c1)CC(C)C
InChIInChI=1S/C16H25NO3/c1-12(2)9-17(10-13(3)4)11-20-15-7-5-6-14(8-15)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19)
InChIKeyLILNQCSOVJDXOT-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[[butyl(methyl)amino]methoxy]benzoic acid
CID 22684745
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid?
The IUPAC name of 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid (CID 22686852) is 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid.
What is the SMILES notation for 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid?
The canonical SMILES for 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid is CC(C)CN(COc1cccc(C(=O)O)c1)CC(C)C.
What is the InChIKey of 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid?
The InChIKey is LILNQCSOVJDXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)9-17(10-13(3)4)11-20-15-7-5-6-14(8-15)16(18)19/h5-8,12-13H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid?
3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid is sourced from PubChem (CID 22686852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).