5-(2-aminophenoxy)-2,2-dimethylpentanoic acid

C13H19NO3 — CID 22155553

IUPAC5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccccc1N)C(=O)O
InChIInChI=1S/C13H19NO3/c1-13(2,12(15)16)8-5-9-17-11-7-4-3-6-10(11)14/h3-4,6-7H,5,8-9,14H2,1-2H3,(H,15,16)
InChIKeyCEDLOFISWBJXHN-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.54
Rot. Bonds6

About 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid

5-(2-aminophenoxy)-2,2-dimethylpentanoic acid (PubChem CID 22155553) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
PubChem CID22155553
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccccc1N)C(=O)O
InChIInChI=1S/C13H19NO3/c1-13(2,12(15)16)8-5-9-17-11-7-4-3-6-10(11)14/h3-4,6-7H,5,8-9,14H2,1-2H3,(H,15,16)
InChIKeyCEDLOFISWBJXHN-UHFFFAOYSA-N
XLogP2.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.54
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

5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
CID 65247827
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
3-(3-amino-2-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622080
4-amino-3-(4,4-dimethylpentoxy)benzoic acid
CID 114209628
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
CID 71412332
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
3-(2-aminophenoxy)propanamide
CID 39869131

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid (CID 22155553) is 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid is CC(C)(CCCOc1ccccc1N)C(=O)O.
What is the InChIKey of 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is CEDLOFISWBJXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,12(15)16)8-5-9-17-11-7-4-3-6-10(11)14/h3-4,6-7H,5,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid?
5-(2-aminophenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 22155553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).