1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine

C15H20FNO — CID 114189788

IUPAC1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cccc(F)c1OCC#CC(C)(C)C
InChIInChI=1S/C15H20FNO/c1-15(2,3)9-6-10-18-14-12(11-17-4)7-5-8-13(14)16/h5,7-8,17H,10-11H2,1-4H3
InChIKeyCFNCMLRFMJTKCD-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.97
Rot. Bonds4

About 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine

1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine (PubChem CID 114189788) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine
PubChem CID114189788
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cccc(F)c1OCC#CC(C)(C)C
InChIInChI=1S/C15H20FNO/c1-15(2,3)9-6-10-18-14-12(11-17-4)7-5-8-13(14)16/h5,7-8,17H,10-11H2,1-4H3
InChIKeyCFNCMLRFMJTKCD-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608730
1-[3-fluoro-2-(4-methoxybutoxy)phenyl]-N-methylmethanamine
CID 104647167
1-[3-fluoro-2-(2-propan-2-yloxyethoxy)phenyl]-N-methylmethanamine
CID 112608765
N,N-diethyl-2-[2-fluoro-6-(methylaminomethyl)phenoxy]ethanamine
CID 112608835
1-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]cyclopentan-1-ol
CID 112608937
2-[1-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]cyclopropyl]acetonitrile
CID 112608780
2-[2-methyl-6-(methylaminomethyl)phenoxy]acetonitrile
CID 112608438
4-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
1-[2-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952543
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
1-[2-[(5-bromo-2-fluorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952475

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine (CID 114189788) is 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine is CNCc1cccc(F)c1OCC#CC(C)(C)C.
What is the InChIKey of 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine?
The InChIKey is CFNCMLRFMJTKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-15(2,3)9-6-10-18-14-12(11-17-4)7-5-8-13(14)16/h5,7-8,17H,10-11H2,1-4H3.
What are the key properties of 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine?
1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 249.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylpent-2-ynoxy)-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114189788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).