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

C18H22FNO — CID 122574282

IUPAC3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1ccc(F)cc1
InChIInChI=1S/C18H22FNO/c1-14-5-3-6-15(2)18(14)21-12-4-11-20-13-16-7-9-17(19)10-8-16/h3,5-10,20H,4,11-13H2,1-2H3
InChIKeyXENGBRSIWCMDLV-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.00
Rot. Bonds7

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

3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 122574282) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine
PubChem CID122574282
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1ccc(F)cc1
InChIInChI=1S/C18H22FNO/c1-14-5-3-6-15(2)18(14)21-12-4-11-20-13-16-7-9-17(19)10-8-16/h3,5-10,20H,4,11-13H2,1-2H3
InChIKeyXENGBRSIWCMDLV-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine (CID 122574282) is 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine is Cc1cccc(C)c1OCCCNCc1ccc(F)cc1.
What is the InChIKey of 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is XENGBRSIWCMDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-14-5-3-6-15(2)18(14)21-12-4-11-20-13-16-7-9-17(19)10-8-16/h3,5-10,20H,4,11-13H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine?
3-(2,6-dimethylphenoxy)-N-[(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 4.00, 7 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-[(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 122574282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).