2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid

C12H17NO4 — CID 107341428

IUPAC2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid
SMILESCOCCC(C)Oc1cccc(N)c1C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(6-7-16-2)17-10-5-3-4-9(13)11(10)12(14)15/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyRWIRSVUNHDFIAQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds6

About 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid

2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid (PubChem CID 107341428) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid
PubChem CID107341428
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid
SMILESCOCCC(C)Oc1cccc(N)c1C(=O)O
InChIInChI=1S/C12H17NO4/c1-8(6-7-16-2)17-10-5-3-4-9(13)11(10)12(14)15/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyRWIRSVUNHDFIAQ-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-methoxybutan-2-yloxy)benzoic acid
CID 107077232
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-amino-6-(dichloromethoxy)benzoic acid
CID 19612025
2-amino-5-(4-methoxybutan-2-yloxy)benzoic acid
CID 107076827
2-amino-6-(butan-2-yloxymethyl)benzoic acid
CID 104825450
2-amino-6-(2-methylsulfanylethoxy)benzoic acid
CID 107341426
2-amino-6-(2-ethoxyethoxy)benzoic acid
CID 107341443
2-amino-6-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 107341681
methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
2-amino-6-methoxy-N-pentan-2-ylbenzamide
CID 81409671
2-amino-N-(3-hydroxybutyl)-6-methoxybenzamide
CID 81420949

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid?
The IUPAC name of 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid (CID 107341428) is 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid.
What is the SMILES notation for 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid?
The canonical SMILES for 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid is COCCC(C)Oc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid?
The InChIKey is RWIRSVUNHDFIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(6-7-16-2)17-10-5-3-4-9(13)11(10)12(14)15/h3-5,8H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid?
2-amino-6-(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 2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid is sourced from PubChem (CID 107341428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).