3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine

C19H22FN — CID 25100267

IUPAC3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine
SMILESCc1cccc(C)c1/C=C/c1cc(CCCN)ccc1F
InChIInChI=1S/C19H22FN/c1-14-5-3-6-15(2)18(14)10-9-17-13-16(7-4-12-21)8-11-19(17)20/h3,5-6,8-11,13H,4,7,12,21H2,1-2H3/b10-9+
InChIKeyHELNQALGIJBZCO-MDZDMXLPSA-N
MW283.39 g/mol
LogP4.50
Rot. Bonds5

About 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine

3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine (PubChem CID 25100267) has the molecular formula C19H22FN and a molecular weight of 283.39 g/mol. Its IUPAC name is 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine
PubChem CID25100267
Molecular FormulaC19H22FN
Molecular Weight283.39 g/mol
Exact Mass283.17
IUPAC Name3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine
SMILESCc1cccc(C)c1/C=C/c1cc(CCCN)ccc1F
InChIInChI=1S/C19H22FN/c1-14-5-3-6-15(2)18(14)10-9-17-13-16(7-4-12-21)8-11-19(17)20/h3,5-6,8-11,13H,4,7,12,21H2,1-2H3/b10-9+
InChIKeyHELNQALGIJBZCO-MDZDMXLPSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine?
The IUPAC name of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine (CID 25100267) is 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine?
The canonical SMILES for 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine is Cc1cccc(C)c1/C=C/c1cc(CCCN)ccc1F.
What is the InChIKey of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine?
The InChIKey is HELNQALGIJBZCO-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H22FN/c1-14-5-3-6-15(2)18(14)10-9-17-13-16(7-4-12-21)8-11-19(17)20/h3,5-6,8-11,13H,4,7,12,21H2,1-2H3/b10-9+.
What are the key properties of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine?
3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine has a molecular weight of 283.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]-4-fluorophenyl]propan-1-amine is sourced from PubChem (CID 25100267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).