3-amino-2-(4-methylpentan-2-yloxy)benzoic acid

C13H19NO3 — CID 112579635

IUPAC3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
SMILESCC(C)CC(C)Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-8(2)7-9(3)17-12-10(13(15)16)5-4-6-11(12)14/h4-6,8-9H,7,14H2,1-3H3,(H,15,16)
InChIKeyAIYZFCLFFHOAJD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.78
Rot. Bonds5

About 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid

3-amino-2-(4-methylpentan-2-yloxy)benzoic acid (PubChem CID 112579635) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
PubChem CID112579635
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
SMILESCC(C)CC(C)Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-8(2)7-9(3)17-12-10(13(15)16)5-4-6-11(12)14/h4-6,8-9H,7,14H2,1-3H3,(H,15,16)
InChIKeyAIYZFCLFFHOAJD-UHFFFAOYSA-N
XLogP2.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid
CID 107077232
3-amino-2-(1-carboxyethoxy)benzoic acid
CID 107077529
3-methyl-2-(4-methylpentan-2-yloxy)aniline
CID 115550876
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-aminooxybenzoic acid
CID 54335840
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
3-amino-2-pentoxybenzoic acid
CID 112579762
5-aminonaphthalene-1-carboxylic acid;ethyl carbonochloridate
CID 174459938
3-amino-N-methyl-2-propan-2-yloxybenzamide
CID 154814948
3-amino-2-(2-hydroxy-2-methylpropanoyl)oxybenzoic acid
CID 117095958
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid?
The IUPAC name of 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid (CID 112579635) is 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid is CC(C)CC(C)Oc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid?
The InChIKey is AIYZFCLFFHOAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(2)7-9(3)17-12-10(13(15)16)5-4-6-11(12)14/h4-6,8-9H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid?
3-amino-2-(4-methylpentan-2-yloxy)benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylpentan-2-yloxy)benzoic acid is sourced from PubChem (CID 112579635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).