2-amino-4-methoxy-5-pentoxybenzoic acid

C13H19NO4 — CID 43380063

IUPAC2-amino-4-methoxy-5-pentoxybenzoic acid
SMILESCCCCCOc1cc(C(=O)O)c(N)cc1OC
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-18-12-7-9(13(15)16)10(14)8-11(12)17-2/h7-8H,3-6,14H2,1-2H3,(H,15,16)
InChIKeyGDHWWBCVMYFCCF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.54
Rot. Bonds7

About 2-amino-4-methoxy-5-pentoxybenzoic acid

2-amino-4-methoxy-5-pentoxybenzoic acid (PubChem CID 43380063) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-pentoxybenzoic acid.

Molecular Properties

Compound Name2-amino-4-methoxy-5-pentoxybenzoic acid
PubChem CID43380063
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-amino-4-methoxy-5-pentoxybenzoic acid
SMILESCCCCCOc1cc(C(=O)O)c(N)cc1OC
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-18-12-7-9(13(15)16)10(14)8-11(12)17-2/h7-8H,3-6,14H2,1-2H3,(H,15,16)
InChIKeyGDHWWBCVMYFCCF-UHFFFAOYSA-N
XLogP2.54
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
4-butoxy-2-iodo-5-methoxybenzoic acid
CID 70657830
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
3-amino-2-pentoxybenzoic acid
CID 112579762
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-pentoxybenzoic acid?
The IUPAC name of 2-amino-4-methoxy-5-pentoxybenzoic acid (CID 43380063) is 2-amino-4-methoxy-5-pentoxybenzoic acid.
What is the SMILES notation for 2-amino-4-methoxy-5-pentoxybenzoic acid?
The canonical SMILES for 2-amino-4-methoxy-5-pentoxybenzoic acid is CCCCCOc1cc(C(=O)O)c(N)cc1OC.
What is the InChIKey of 2-amino-4-methoxy-5-pentoxybenzoic acid?
The InChIKey is GDHWWBCVMYFCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-6-18-12-7-9(13(15)16)10(14)8-11(12)17-2/h7-8H,3-6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-methoxy-5-pentoxybenzoic acid?
2-amino-4-methoxy-5-pentoxybenzoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.54, 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-pentoxybenzoic acid is sourced from PubChem (CID 43380063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).