N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine

C18H18FNO — CID 107695708

IUPACN-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1OCC#Cc1ccccc1
InChIInChI=1S/C18H18FNO/c1-2-20-14-16-13-17(19)10-11-18(16)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,20H,2,12,14H2,1H3
InChIKeyPYDIGTBZKNEURE-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.37
Rot. Bonds5

About N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine

N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine (PubChem CID 107695708) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
PubChem CID107695708
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC NameN-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1OCC#Cc1ccccc1
InChIInChI=1S/C18H18FNO/c1-2-20-14-16-13-17(19)10-11-18(16)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,20H,2,12,14H2,1H3
InChIKeyPYDIGTBZKNEURE-UHFFFAOYSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.37
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

N-[[2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339166
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
N-[[3-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339674
N-[[2-[(2,6-dimethylphenyl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695600
N-[[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695682
N-ethyl-2-[2-(ethylaminomethyl)-4-fluorophenoxy]acetamide
CID 107695692
N-[[5-fluoro-2-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 43314233
2-[2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107713342
N-[[2-(2,4-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314106
N-[[2-[(3,4-difluorophenyl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695461
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-(bromomethyl)-4-fluoro-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]benzene
CID 67351737

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine (CID 107695708) is N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine is CCNCc1cc(F)ccc1OCC#Cc1ccccc1.
What is the InChIKey of N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine?
The InChIKey is PYDIGTBZKNEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-2-20-14-16-13-17(19)10-11-18(16)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,20H,2,12,14H2,1H3.
What are the key properties of N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine?
N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine has a molecular weight of 283.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 107695708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).