2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid

C14H21NO4 — CID 62264681

IUPAC2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1cc(C(=O)O)c(N)cc1OC
InChIInChI=1S/C14H21NO4/c1-4-5-9(2)8-19-13-6-10(14(16)17)11(15)7-12(13)18-3/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,17)
InChIKeyAYADYRFNLBRFMR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.79
Rot. Bonds7

About 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid

2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid (PubChem CID 62264681) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
PubChem CID62264681
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1cc(C(=O)O)c(N)cc1OC
InChIInChI=1S/C14H21NO4/c1-4-5-9(2)8-19-13-6-10(14(16)17)11(15)7-12(13)18-3/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,17)
InChIKeyAYADYRFNLBRFMR-UHFFFAOYSA-N
XLogP2.79
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.79
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

4,5-dimethoxy-2-(2-methylpentoxy)aniline
CID 103282951
2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
CID 107895818
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
4-fluoro-2-(2-methylpentoxy)benzoic acid
CID 107014556
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
4-amino-3-(2-methylpentoxy)benzamide
CID 103282893
5-methoxy-2-(2-methylpentoxy)aniline
CID 62266736
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
2-methoxy-4-(2-methylpentoxy)aniline
CID 103282930

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid?
The IUPAC name of 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid (CID 62264681) is 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid.
What is the SMILES notation for 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid?
The canonical SMILES for 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid is CCCC(C)COc1cc(C(=O)O)c(N)cc1OC.
What is the InChIKey of 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid?
The InChIKey is AYADYRFNLBRFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-5-9(2)8-19-13-6-10(14(16)17)11(15)7-12(13)18-3/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid?
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.79, 7 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-(2-methylpentoxy)benzoic acid is sourced from PubChem (CID 62264681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).