4-butoxy-2-(3-fluorophenyl)butan-1-amine

C14H22FNO — CID 67478476

IUPAC4-butoxy-2-(3-fluorophenyl)butan-1-amine
SMILESCCCCOCCC(CN)c1cccc(F)c1
InChIInChI=1S/C14H22FNO/c1-2-3-8-17-9-7-13(11-16)12-5-4-6-14(15)10-12/h4-6,10,13H,2-3,7-9,11,16H2,1H3
InChIKeyOWLVACOWXIIGEH-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.07
Rot. Bonds8

About 4-butoxy-2-(3-fluorophenyl)butan-1-amine

4-butoxy-2-(3-fluorophenyl)butan-1-amine (PubChem CID 67478476) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 4-butoxy-2-(3-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-butoxy-2-(3-fluorophenyl)butan-1-amine
PubChem CID67478476
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name4-butoxy-2-(3-fluorophenyl)butan-1-amine
SMILESCCCCOCCC(CN)c1cccc(F)c1
InChIInChI=1S/C14H22FNO/c1-2-3-8-17-9-7-13(11-16)12-5-4-6-14(15)10-12/h4-6,10,13H,2-3,7-9,11,16H2,1H3
InChIKeyOWLVACOWXIIGEH-UHFFFAOYSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.07
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 4-butoxy-2-(3-fluorophenyl)butan-1-amine?
The IUPAC name of 4-butoxy-2-(3-fluorophenyl)butan-1-amine (CID 67478476) is 4-butoxy-2-(3-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4-butoxy-2-(3-fluorophenyl)butan-1-amine?
The canonical SMILES for 4-butoxy-2-(3-fluorophenyl)butan-1-amine is CCCCOCCC(CN)c1cccc(F)c1.
What is the InChIKey of 4-butoxy-2-(3-fluorophenyl)butan-1-amine?
The InChIKey is OWLVACOWXIIGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-2-3-8-17-9-7-13(11-16)12-5-4-6-14(15)10-12/h4-6,10,13H,2-3,7-9,11,16H2,1H3.
What are the key properties of 4-butoxy-2-(3-fluorophenyl)butan-1-amine?
4-butoxy-2-(3-fluorophenyl)butan-1-amine has a molecular weight of 239.33 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(3-fluorophenyl)butan-1-amine is sourced from PubChem (CID 67478476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).