2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid

C13H19NO4 — CID 107895818

IUPAC2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
SMILESCCCC(C)Oc1cc(C(=O)O)c(N)cc1OC
InChIInChI=1S/C13H19NO4/c1-4-5-8(2)18-12-6-9(13(15)16)10(14)7-11(12)17-3/h6-8H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyGLKJDJUCQVTFCQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.54
Rot. Bonds6

About 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid

2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid (PubChem CID 107895818) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
PubChem CID107895818
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
SMILESCCCC(C)Oc1cc(C(=O)O)c(N)cc1OC
InChIInChI=1S/C13H19NO4/c1-4-5-8(2)18-12-6-9(13(15)16)10(14)7-11(12)17-3/h6-8H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyGLKJDJUCQVTFCQ-UHFFFAOYSA-N
XLogP2.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.54
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

2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-N-hexan-3-yl-4,5-dimethoxybenzamide
CID 62094732
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid?
The IUPAC name of 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid (CID 107895818) is 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid.
What is the SMILES notation for 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid?
The canonical SMILES for 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid is CCCC(C)Oc1cc(C(=O)O)c(N)cc1OC.
What is the InChIKey of 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid?
The InChIKey is GLKJDJUCQVTFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-5-8(2)18-12-6-9(13(15)16)10(14)7-11(12)17-3/h6-8H,4-5,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid?
2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid is sourced from PubChem (CID 107895818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).