4-[2-(butylamino)ethoxy]benzoic acid

C13H19NO3 — CID 103232655

IUPAC4-[2-(butylamino)ethoxy]benzoic acid
SMILESCCCCNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-2-3-8-14-9-10-17-12-6-4-11(5-7-12)13(15)16/h4-7,14H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyWGTBJYRVLXBGQQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.15
Rot. Bonds8

About 4-[2-(butylamino)ethoxy]benzoic acid

4-[2-(butylamino)ethoxy]benzoic acid (PubChem CID 103232655) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[2-(butylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(butylamino)ethoxy]benzoic acid
PubChem CID103232655
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[2-(butylamino)ethoxy]benzoic acid
SMILESCCCCNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-2-3-8-14-9-10-17-12-6-4-11(5-7-12)13(15)16/h4-7,14H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyWGTBJYRVLXBGQQ-UHFFFAOYSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
ethane;4-octoxybenzoic acid
CID 144740890
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123854899
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(butylamino)ethoxy]benzoic acid (CID 103232655) is 4-[2-(butylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(butylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(butylamino)ethoxy]benzoic acid is CCCCNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(butylamino)ethoxy]benzoic acid?
The InChIKey is WGTBJYRVLXBGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-8-14-9-10-17-12-6-4-11(5-7-12)13(15)16/h4-7,14H,2-3,8-10H2,1H3,(H,15,16).
What are the key properties of 4-[2-(butylamino)ethoxy]benzoic acid?
4-[2-(butylamino)ethoxy]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103232655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).