3-(butylamino)propyl 4-fluorobenzoate

C14H20FNO2 — CID 82532339

IUPAC3-(butylamino)propyl 4-fluorobenzoate
SMILESCCCCNCCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-2-3-9-16-10-4-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11H2,1H3
InChIKeyRALSPEOGFWWSGS-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.76
Rot. Bonds8

About 3-(butylamino)propyl 4-fluorobenzoate

3-(butylamino)propyl 4-fluorobenzoate (PubChem CID 82532339) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(butylamino)propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-(butylamino)propyl 4-fluorobenzoate
PubChem CID82532339
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-(butylamino)propyl 4-fluorobenzoate
SMILESCCCCNCCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-2-3-9-16-10-4-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11H2,1H3
InChIKeyRALSPEOGFWWSGS-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695
2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
1-(butylamino)propan-2-yl 4-fluorobenzoate
CID 82532294
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)propyl 4-fluorobenzoate?
The IUPAC name of 3-(butylamino)propyl 4-fluorobenzoate (CID 82532339) is 3-(butylamino)propyl 4-fluorobenzoate.
What is the SMILES notation for 3-(butylamino)propyl 4-fluorobenzoate?
The canonical SMILES for 3-(butylamino)propyl 4-fluorobenzoate is CCCCNCCCOC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(butylamino)propyl 4-fluorobenzoate?
The InChIKey is RALSPEOGFWWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-3-9-16-10-4-11-18-14(17)12-5-7-13(15)8-6-12/h5-8,16H,2-4,9-11H2,1H3.
What are the key properties of 3-(butylamino)propyl 4-fluorobenzoate?
3-(butylamino)propyl 4-fluorobenzoate has a molecular weight of 253.32 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)propyl 4-fluorobenzoate is sourced from PubChem (CID 82532339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).