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

C12H17NO4 — CID 107077232

IUPAC3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid
SMILESCOCCC(C)Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(6-7-16-2)17-11-9(12(14)15)4-3-5-10(11)13/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyMNMZKSWYCRQTNC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds6

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

3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid (PubChem CID 107077232) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid
PubChem CID107077232
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid
SMILESCOCCC(C)Oc1c(N)cccc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(6-7-16-2)17-11-9(12(14)15)4-3-5-10(11)13/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyMNMZKSWYCRQTNC-UHFFFAOYSA-N
XLogP1.77
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
CID 112579635
2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid
CID 107341428
2-amino-5-(4-methoxybutan-2-yloxy)benzoic acid
CID 107076827
3-amino-2-(1-carboxyethoxy)benzoic acid
CID 107077529
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-fluoro-2-pentan-2-yloxybenzoic acid
CID 102980945
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid?
The IUPAC name of 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid (CID 107077232) is 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid is COCCC(C)Oc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid?
The InChIKey is MNMZKSWYCRQTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(6-7-16-2)17-11-9(12(14)15)4-3-5-10(11)13/h3-5,8H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid?
3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methoxybutan-2-yloxy)benzoic acid is sourced from PubChem (CID 107077232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).