3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride

C16H25ClFNO2 — CID 9949

IUPAC3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride
SMILESCCCN(CCC)CCCOC(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C16H24FNO2.ClH/c1-3-10-18(11-4-2)12-5-13-20-16(19)14-6-8-15(17)9-7-14;/h6-9H,3-5,10-13H2,1-2H3;1H
InChIKeyCQPOSPLRVDQCTE-UHFFFAOYSA-N
MW317.83 g/mol
LogP3.92
Rot. Bonds9

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

3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride (PubChem CID 9949) has the molecular formula C16H25ClFNO2 and a molecular weight of 317.83 g/mol. Its IUPAC name is 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride
PubChem CID9949
Molecular FormulaC16H25ClFNO2
Molecular Weight317.83 g/mol
Exact Mass317.16
IUPAC Name3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride
SMILESCCCN(CCC)CCCOC(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C16H24FNO2.ClH/c1-3-10-18(11-4-2)12-5-13-20-16(19)14-6-8-15(17)9-7-14;/h6-9H,3-5,10-13H2,1-2H3;1H
InChIKeyCQPOSPLRVDQCTE-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.83
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride?
The IUPAC name of 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride (CID 9949) is 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride.
What is the SMILES notation for 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride?
The canonical SMILES for 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride is CCCN(CCC)CCCOC(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride?
The InChIKey is CQPOSPLRVDQCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2.ClH/c1-3-10-18(11-4-2)12-5-13-20-16(19)14-6-8-15(17)9-7-14;/h6-9H,3-5,10-13H2,1-2H3;1H.
What are the key properties of 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride?
3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride has a molecular weight of 317.83 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)propyl 4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 9949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).