N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine

C25H44FN — CID 46906451

IUPACN-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCc1ccc(F)cc1
InChIInChI=1S/C25H44FN/c1-3-5-7-9-11-13-21-27(22-14-12-10-8-6-4-2)23-15-16-24-17-19-25(26)20-18-24/h17-20H,3-16,21-23H2,1-2H3
InChIKeyFMBYKWUBQPKRCL-UHFFFAOYSA-N
MW377.63 g/mol
LogP7.78
Rot. Bonds18

About N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine

N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine (PubChem CID 46906451) has the molecular formula C25H44FN and a molecular weight of 377.63 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine
PubChem CID46906451
Molecular FormulaC25H44FN
Molecular Weight377.63 g/mol
Exact Mass377.35
IUPAC NameN-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCCc1ccc(F)cc1
InChIInChI=1S/C25H44FN/c1-3-5-7-9-11-13-21-27(22-14-12-10-8-6-4-2)23-15-16-24-17-19-25(26)20-18-24/h17-20H,3-16,21-23H2,1-2H3
InChIKeyFMBYKWUBQPKRCL-UHFFFAOYSA-N
XLogP7.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine?
The IUPAC name of N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine (CID 46906451) is N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine?
The canonical SMILES for N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCCc1ccc(F)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine?
The InChIKey is FMBYKWUBQPKRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44FN/c1-3-5-7-9-11-13-21-27(22-14-12-10-8-6-4-2)23-15-16-24-17-19-25(26)20-18-24/h17-20H,3-16,21-23H2,1-2H3.
What are the key properties of N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine?
N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine has a molecular weight of 377.63 g/mol, XLogP of 7.78, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)propyl]-N-octyloctan-1-amine is sourced from PubChem (CID 46906451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).