3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid

C17H19NO4 — CID 82057315

IUPAC3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
SMILESCc1ccc(OCCCOc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C17H19NO4/c1-12-3-6-14(7-4-12)21-9-2-10-22-16-8-5-13(17(19)20)11-15(16)18/h3-8,11H,2,9-10,18H2,1H3,(H,19,20)
InChIKeyIKKNVGBLEKYSOL-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.12
Rot. Bonds7

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

3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid (PubChem CID 82057315) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
PubChem CID82057315
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
SMILESCc1ccc(OCCCOc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C17H19NO4/c1-12-3-6-14(7-4-12)21-9-2-10-22-16-8-5-13(17(19)20)11-15(16)18/h3-8,11H,2,9-10,18H2,1H3,(H,19,20)
InChIKeyIKKNVGBLEKYSOL-UHFFFAOYSA-N
XLogP3.12
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone
CID 82064182
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone
CID 93212295

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid?
The IUPAC name of 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid (CID 82057315) is 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid is Cc1ccc(OCCCOc2ccc(C(=O)O)cc2N)cc1.
What is the InChIKey of 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid?
The InChIKey is IKKNVGBLEKYSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-3-6-14(7-4-12)21-9-2-10-22-16-8-5-13(17(19)20)11-15(16)18/h3-8,11H,2,9-10,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid?
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid is sourced from PubChem (CID 82057315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).