4-[3-[benzyl(methyl)amino]propoxy]benzoic acid

C18H21NO3 — CID 20991269

IUPAC4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-19(14-15-6-3-2-4-7-15)12-5-13-22-17-10-8-16(9-11-17)18(20)21/h2-4,6-11H,5,12-14H2,1H3,(H,20,21)
InChIKeyXTQLNKJMWLNNOP-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.29
Rot. Bonds8

About 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid

4-[3-[benzyl(methyl)amino]propoxy]benzoic acid (PubChem CID 20991269) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
PubChem CID20991269
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-19(14-15-6-3-2-4-7-15)12-5-13-22-17-10-8-16(9-11-17)18(20)21/h2-4,6-11H,5,12-14H2,1H3,(H,20,21)
InChIKeyXTQLNKJMWLNNOP-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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

bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
CID 53231147
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid (CID 20991269) is 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid is CN(CCCOc1ccc(C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid?
The InChIKey is XTQLNKJMWLNNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19(14-15-6-3-2-4-7-15)12-5-13-22-17-10-8-16(9-11-17)18(20)21/h2-4,6-11H,5,12-14H2,1H3,(H,20,21).
What are the key properties of 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid?
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl(methyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 20991269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).