3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid

C19H23NO3 — CID 122033632

IUPAC3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
SMILESCc1cccc(OCCCNCc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C19H23NO3/c1-14-6-3-9-18(15(14)2)23-11-5-10-20-13-16-7-4-8-17(12-16)19(21)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3,(H,21,22)
InChIKeyATZHJVPRVGHYOL-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.56
Rot. Bonds8

About 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid

3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid (PubChem CID 122033632) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
PubChem CID122033632
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
SMILESCc1cccc(OCCCNCc2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C19H23NO3/c1-14-6-3-9-18(15(14)2)23-11-5-10-20-13-16-7-4-8-17(12-16)19(21)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3,(H,21,22)
InChIKeyATZHJVPRVGHYOL-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
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-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033633
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
CID 122030641
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
CID 122031266
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
2-[3-(2,3-dimethylphenoxy)propylamino]ethanol
CID 2249838
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100932
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
2-[4-(2,3-dimethylphenoxy)butylamino]ethanethiol;sulfuric acid
CID 71436049
3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
CID 122032385
N'-[2-(2,3-dimethylphenoxy)ethyl]propane-1,3-diamine
CID 82339438

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid (CID 122033632) is 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid is Cc1cccc(OCCCNCc2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid?
The InChIKey is ATZHJVPRVGHYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14-6-3-9-18(15(14)2)23-11-5-10-20-13-16-7-4-8-17(12-16)19(21)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid?
3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid is sourced from PubChem (CID 122033632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).