2-amino-4-(2-propoxyethoxy)benzoic acid

C12H17NO4 — CID 104501054

IUPAC2-amino-4-(2-propoxyethoxy)benzoic acid
SMILESCCCOCCOc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H17NO4/c1-2-5-16-6-7-17-9-3-4-10(12(14)15)11(13)8-9/h3-4,8H,2,5-7,13H2,1H3,(H,14,15)
InChIKeyBKLNSOVLLCWNPN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds7

About 2-amino-4-(2-propoxyethoxy)benzoic acid

2-amino-4-(2-propoxyethoxy)benzoic acid (PubChem CID 104501054) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-4-(2-propoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(2-propoxyethoxy)benzoic acid
PubChem CID104501054
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-4-(2-propoxyethoxy)benzoic acid
SMILESCCCOCCOc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H17NO4/c1-2-5-16-6-7-17-9-3-4-10(12(14)15)11(13)8-9/h3-4,8H,2,5-7,13H2,1H3,(H,14,15)
InChIKeyBKLNSOVLLCWNPN-UHFFFAOYSA-N
XLogP1.77
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
2-amino-4-(2-aminoethoxy)benzoic acid
CID 177325721
2-amino-4-(2-hydroxyethoxy)benzoic acid
CID 104501008
2-amino-5-propoxybenzoic acid
CID 12719187
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-heptoxybenzoic acid
CID 54888058
2-amino-5-(2-butoxyethoxy)benzamide
CID 61307409
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-propoxyethoxy)benzoic acid?
The IUPAC name of 2-amino-4-(2-propoxyethoxy)benzoic acid (CID 104501054) is 2-amino-4-(2-propoxyethoxy)benzoic acid.
What is the SMILES notation for 2-amino-4-(2-propoxyethoxy)benzoic acid?
The canonical SMILES for 2-amino-4-(2-propoxyethoxy)benzoic acid is CCCOCCOc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(2-propoxyethoxy)benzoic acid?
The InChIKey is BKLNSOVLLCWNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-5-16-6-7-17-9-3-4-10(12(14)15)11(13)8-9/h3-4,8H,2,5-7,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-4-(2-propoxyethoxy)benzoic acid?
2-amino-4-(2-propoxyethoxy)benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-propoxyethoxy)benzoic acid is sourced from PubChem (CID 104501054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).