3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine

C24H26FNO — CID 122574292

IUPAC3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FNO/c1-18-6-3-7-19(2)24(18)27-15-5-14-26-17-20-8-4-9-22(16-20)21-10-12-23(25)13-11-21/h3-4,6-13,16,26H,5,14-15,17H2,1-2H3
InChIKeySJYUCCIZMITUMJ-UHFFFAOYSA-N
MW363.48 g/mol
LogP5.67
Rot. Bonds8

About 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine

3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine (PubChem CID 122574292) has the molecular formula C24H26FNO and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine
PubChem CID122574292
Molecular FormulaC24H26FNO
Molecular Weight363.48 g/mol
Exact Mass363.20
IUPAC Name3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FNO/c1-18-6-3-7-19(2)24(18)27-15-5-14-26-17-20-8-4-9-22(16-20)21-10-12-23(25)13-11-21/h3-4,6-13,16,26H,5,14-15,17H2,1-2H3
InChIKeySJYUCCIZMITUMJ-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.67
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 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine (CID 122574292) is 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine is Cc1cccc(C)c1OCCCNCc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine?
The InChIKey is SJYUCCIZMITUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO/c1-18-6-3-7-19(2)24(18)27-15-5-14-26-17-20-8-4-9-22(16-20)21-10-12-23(25)13-11-21/h3-4,6-13,16,26H,5,14-15,17H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine?
3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine has a molecular weight of 363.48 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenoxy)-N-[[3-(4-fluorophenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 122574292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).