N-[3-(4-fluorophenoxy)propyl]butan-2-amine

C13H20FNO — CID 2934872

IUPACN-[3-(4-fluorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1ccc(F)cc1
InChIInChI=1S/C13H20FNO/c1-3-11(2)15-9-4-10-16-13-7-5-12(14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyCGEQXYSAUYSINX-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.98
Rot. Bonds7

About N-[3-(4-fluorophenoxy)propyl]butan-2-amine

N-[3-(4-fluorophenoxy)propyl]butan-2-amine (PubChem CID 2934872) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)propyl]butan-2-amine
PubChem CID2934872
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC NameN-[3-(4-fluorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1ccc(F)cc1
InChIInChI=1S/C13H20FNO/c1-3-11(2)15-9-4-10-16-13-7-5-12(14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyCGEQXYSAUYSINX-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluorophenoxy)propyl]butan-2-amine?
The IUPAC name of N-[3-(4-fluorophenoxy)propyl]butan-2-amine (CID 2934872) is N-[3-(4-fluorophenoxy)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(4-fluorophenoxy)propyl]butan-2-amine?
The canonical SMILES for N-[3-(4-fluorophenoxy)propyl]butan-2-amine is CCC(C)NCCCOc1ccc(F)cc1.
What is the InChIKey of N-[3-(4-fluorophenoxy)propyl]butan-2-amine?
The InChIKey is CGEQXYSAUYSINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-3-11(2)15-9-4-10-16-13-7-5-12(14)6-8-13/h5-8,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of N-[3-(4-fluorophenoxy)propyl]butan-2-amine?
N-[3-(4-fluorophenoxy)propyl]butan-2-amine has a molecular weight of 225.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)propyl]butan-2-amine is sourced from PubChem (CID 2934872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).