3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride

C18H29ClFNO2 — CID 9951

IUPAC3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H28FNO2.ClH/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16;/h8-11H,3-7,12-15H2,1-2H3;1H
InChIKeyMGFRIVHHSGQYQI-UHFFFAOYSA-N
MW345.89 g/mol
LogP4.70
Rot. Bonds11

About 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride

3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride (PubChem CID 9951) has the molecular formula C18H29ClFNO2 and a molecular weight of 345.89 g/mol. Its IUPAC name is 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
PubChem CID9951
Molecular FormulaC18H29ClFNO2
Molecular Weight345.89 g/mol
Exact Mass345.19
IUPAC Name3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H28FNO2.ClH/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16;/h8-11H,3-7,12-15H2,1-2H3;1H
InChIKeyMGFRIVHHSGQYQI-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride?
The IUPAC name of 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride (CID 9951) is 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride.
What is the SMILES notation for 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride?
The canonical SMILES for 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride is CCCCN(CCCC)CCCOC(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride?
The InChIKey is MGFRIVHHSGQYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO2.ClH/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16;/h8-11H,3-7,12-15H2,1-2H3;1H.
What are the key properties of 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride?
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride has a molecular weight of 345.89 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 9951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).