4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid

C15H23NO3 — CID 106454629

IUPAC4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
SMILESCC(C)COCCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO3/c1-12(2)11-19-9-8-16(3)10-13-4-6-14(7-5-13)15(17)18/h4-7,12H,8-11H2,1-3H3,(H,17,18)
InChIKeyDYLPXIYXQQAXLS-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.49
Rot. Bonds8

About 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid

4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid (PubChem CID 106454629) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
PubChem CID106454629
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
SMILESCC(C)COCCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO3/c1-12(2)11-19-9-8-16(3)10-13-4-6-14(7-5-13)15(17)18/h4-7,12H,8-11H2,1-3H3,(H,17,18)
InChIKeyDYLPXIYXQQAXLS-UHFFFAOYSA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.49
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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Related Compounds

4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
CID 114209635
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
4-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 43570292
4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
CID 64771327

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid (CID 106454629) is 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid is CC(C)COCCN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid?
The InChIKey is DYLPXIYXQQAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(2)11-19-9-8-16(3)10-13-4-6-14(7-5-13)15(17)18/h4-7,12H,8-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid?
4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 106454629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).