4-amino-3-(4,4-dimethylpentoxy)benzoic acid

C14H21NO3 — CID 114209628

IUPAC4-amino-3-(4,4-dimethylpentoxy)benzoic acid
SMILESCC(C)(C)CCCOc1cc(C(=O)O)ccc1N
InChIInChI=1S/C14H21NO3/c1-14(2,3)7-4-8-18-12-9-10(13(16)17)5-6-11(12)15/h5-6,9H,4,7-8,15H2,1-3H3,(H,16,17)
InChIKeyNYHLSFIYOOHVRS-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.17
Rot. Bonds5

About 4-amino-3-(4,4-dimethylpentoxy)benzoic acid

4-amino-3-(4,4-dimethylpentoxy)benzoic acid (PubChem CID 114209628) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-3-(4,4-dimethylpentoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4,4-dimethylpentoxy)benzoic acid
PubChem CID114209628
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-amino-3-(4,4-dimethylpentoxy)benzoic acid
SMILESCC(C)(C)CCCOc1cc(C(=O)O)ccc1N
InChIInChI=1S/C14H21NO3/c1-14(2,3)7-4-8-18-12-9-10(13(16)17)5-6-11(12)15/h5-6,9H,4,7-8,15H2,1-3H3,(H,16,17)
InChIKeyNYHLSFIYOOHVRS-UHFFFAOYSA-N
XLogP3.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
4-amino-3-(2-hydroxyethoxy)benzoic acid
CID 43379927
4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
CID 43379838
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
CID 22155553
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4,4-dimethylpentoxy)benzoic acid?
The IUPAC name of 4-amino-3-(4,4-dimethylpentoxy)benzoic acid (CID 114209628) is 4-amino-3-(4,4-dimethylpentoxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(4,4-dimethylpentoxy)benzoic acid?
The canonical SMILES for 4-amino-3-(4,4-dimethylpentoxy)benzoic acid is CC(C)(C)CCCOc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(4,4-dimethylpentoxy)benzoic acid?
The InChIKey is NYHLSFIYOOHVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)7-4-8-18-12-9-10(13(16)17)5-6-11(12)15/h5-6,9H,4,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-(4,4-dimethylpentoxy)benzoic acid?
4-amino-3-(4,4-dimethylpentoxy)benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4,4-dimethylpentoxy)benzoic acid is sourced from PubChem (CID 114209628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).