3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid

C18H20ClNO3 — CID 122028769

IUPAC3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCOc1ccc(Cl)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20ClNO3/c1-20(13-14-4-2-5-15(12-14)18(21)22)10-3-11-23-17-8-6-16(19)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H,21,22)
InChIKeyGAEFVQVEQZXLLA-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.94
Rot. Bonds8

About 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid

3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid (PubChem CID 122028769) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
PubChem CID122028769
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
SMILESCN(CCCOc1ccc(Cl)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20ClNO3/c1-20(13-14-4-2-5-15(12-14)18(21)22)10-3-11-23-17-8-6-16(19)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H,21,22)
InChIKeyGAEFVQVEQZXLLA-UHFFFAOYSA-N
XLogP3.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.94
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-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[3-[(4-chlorophenyl)sulfonyl-methylamino]propoxy]benzoic acid
CID 14917015
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[[methyl(3-phenoxypropyl)amino]methyl]aniline
CID 62935749
3-[3-[(4-chlorophenyl)methyl-methylamino]propoxy]aniline
CID 61414637
3-[[hept-6-enyl(methyl)amino]methyl]benzoic acid
CID 122029140
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid (CID 122028769) is 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid is CN(CCCOc1ccc(Cl)cc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid?
The InChIKey is GAEFVQVEQZXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-20(13-14-4-2-5-15(12-14)18(21)22)10-3-11-23-17-8-6-16(19)7-9-17/h2,4-9,12H,3,10-11,13H2,1H3,(H,21,22).
What are the key properties of 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid?
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122028769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).