3-[4-(butylamino)butoxy]benzoic acid

C15H23NO3 — CID 71156686

IUPAC3-[4-(butylamino)butoxy]benzoic acid
SMILESCCCCNCCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-2-3-9-16-10-4-5-11-19-14-8-6-7-13(12-14)15(17)18/h6-8,12,16H,2-5,9-11H2,1H3,(H,17,18)
InChIKeyULCXCEOLUCLUCE-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.93
Rot. Bonds10

About 3-[4-(butylamino)butoxy]benzoic acid

3-[4-(butylamino)butoxy]benzoic acid (PubChem CID 71156686) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[4-(butylamino)butoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-(butylamino)butoxy]benzoic acid
PubChem CID71156686
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[4-(butylamino)butoxy]benzoic acid
SMILESCCCCNCCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-2-3-9-16-10-4-5-11-19-14-8-6-7-13(12-14)15(17)18/h6-8,12,16H,2-5,9-11H2,1H3,(H,17,18)
InChIKeyULCXCEOLUCLUCE-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.93
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

3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
2-(butylamino)ethyl 3-ethoxybenzoate
CID 82532358
N-butyl-5-(3-methoxyphenoxy)pentan-1-amine
CID 2247389
N-butyl-6-(3-methylphenoxy)hexan-1-amine
CID 2249508
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
3-pentoxybenzohydrazide
CID 54793157
methyl 3-octoxybenzoate
CID 72706029

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butylamino)butoxy]benzoic acid?
The IUPAC name of 3-[4-(butylamino)butoxy]benzoic acid (CID 71156686) is 3-[4-(butylamino)butoxy]benzoic acid.
What is the SMILES notation for 3-[4-(butylamino)butoxy]benzoic acid?
The canonical SMILES for 3-[4-(butylamino)butoxy]benzoic acid is CCCCNCCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(butylamino)butoxy]benzoic acid?
The InChIKey is ULCXCEOLUCLUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-3-9-16-10-4-5-11-19-14-8-6-7-13(12-14)15(17)18/h6-8,12,16H,2-5,9-11H2,1H3,(H,17,18).
What are the key properties of 3-[4-(butylamino)butoxy]benzoic acid?
3-[4-(butylamino)butoxy]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butylamino)butoxy]benzoic acid is sourced from PubChem (CID 71156686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).