3-amino-4-(2-butoxyethoxy)benzoic acid

C13H19NO4 — CID 54888103

IUPAC3-amino-4-(2-butoxyethoxy)benzoic acid
SMILESCCCCOCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19NO4/c1-2-3-6-17-7-8-18-12-5-4-10(13(15)16)9-11(12)14/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16)
InChIKeyRXHHNBPXTCDPKM-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.16
Rot. Bonds8

About 3-amino-4-(2-butoxyethoxy)benzoic acid

3-amino-4-(2-butoxyethoxy)benzoic acid (PubChem CID 54888103) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-4-(2-butoxyethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-butoxyethoxy)benzoic acid
PubChem CID54888103
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-4-(2-butoxyethoxy)benzoic acid
SMILESCCCCOCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19NO4/c1-2-3-6-17-7-8-18-12-5-4-10(13(15)16)9-11(12)14/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16)
InChIKeyRXHHNBPXTCDPKM-UHFFFAOYSA-N
XLogP2.16
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.16
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

3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-butoxybenzamide
CID 43448596
3-amino-4-(2-propoxyethoxy)benzamide
CID 63684317
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
4-amino-3-(2-butoxyethoxy)benzamide
CID 63356668
3-amino-4-hexoxybenzamide
CID 43448578
3-amino-4-octoxybenzamide
CID 43448577
3-amino-N-(3-butoxypropyl)-4-propoxybenzamide
CID 110496597
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-butoxyethoxy)benzoic acid?
The IUPAC name of 3-amino-4-(2-butoxyethoxy)benzoic acid (CID 54888103) is 3-amino-4-(2-butoxyethoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-butoxyethoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(2-butoxyethoxy)benzoic acid is CCCCOCCOc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-butoxyethoxy)benzoic acid?
The InChIKey is RXHHNBPXTCDPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-6-17-7-8-18-12-5-4-10(13(15)16)9-11(12)14/h4-5,9H,2-3,6-8,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-(2-butoxyethoxy)benzoic acid?
3-amino-4-(2-butoxyethoxy)benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-butoxyethoxy)benzoic acid is sourced from PubChem (CID 54888103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).