2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid

C15H23NO5 — CID 61484296

IUPAC2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCCOCCC(C)C
InChIInChI=1S/C15H23NO5/c1-10(2)4-5-20-6-7-21-14-8-11(15(17)18)12(16)9-13(14)19-3/h8-10H,4-7,16H2,1-3H3,(H,17,18)
InChIKeyNOTGSCWMVFGPLO-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.42
Rot. Bonds9

About 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid

2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid (PubChem CID 61484296) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
PubChem CID61484296
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCCOCCC(C)C
InChIInChI=1S/C15H23NO5/c1-10(2)4-5-20-6-7-21-14-8-11(15(17)18)12(16)9-13(14)19-3/h8-10H,4-7,16H2,1-3H3,(H,17,18)
InChIKeyNOTGSCWMVFGPLO-UHFFFAOYSA-N
XLogP2.42
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 43532277
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
2-(carbamoylamino)-5-methoxy-4-(4-methylpentoxy)benzoic acid
CID 167221886
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
CID 107895818

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The IUPAC name of 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid (CID 61484296) is 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid is COc1cc(N)c(C(=O)O)cc1OCCOCCC(C)C.
What is the InChIKey of 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid?
The InChIKey is NOTGSCWMVFGPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-10(2)4-5-20-6-7-21-14-8-11(15(17)18)12(16)9-13(14)19-3/h8-10H,4-7,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid?
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61484296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).