3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine

C15H20FNO — CID 54970058

IUPAC3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
SMILESCC(C)CCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C15H20FNO/c1-12(2)7-9-18-11-14-6-5-13(4-3-8-17)10-15(14)16/h5-6,10,12H,7-9,11,17H2,1-2H3
InChIKeyOBTVSGZRZAODSL-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.70
Rot. Bonds5

About 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54970058) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID54970058
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
SMILESCC(C)CCOCc1ccc(C#CCN)cc1F
InChIInChI=1S/C15H20FNO/c1-12(2)7-9-18-11-14-6-5-13(4-3-8-17)10-15(14)16/h5-6,10,12H,7-9,11,17H2,1-2H3
InChIKeyOBTVSGZRZAODSL-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine (CID 54970058) is 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine is CC(C)CCOCc1ccc(C#CCN)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is OBTVSGZRZAODSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-12(2)7-9-18-11-14-6-5-13(4-3-8-17)10-15(14)16/h5-6,10,12H,7-9,11,17H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 249.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).