2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine

C13H17F2NO — CID 103854397

IUPAC2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO/c1-2-3-5-17-6-4-16-10-11-7-12(14)9-13(15)8-11/h2,7-9,16H,1,3-6,10H2
InChIKeyQKROKKDYPZZQID-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.65
Rot. Bonds8

About 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine

2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine (PubChem CID 103854397) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
PubChem CID103854397
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine
SMILESC=CCCOCCNCc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO/c1-2-3-5-17-6-4-16-10-11-7-12(14)9-13(15)8-11/h2,7-9,16H,1,3-6,10H2
InChIKeyQKROKKDYPZZQID-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
CID 103854477
2-(2,2-difluoroethoxy)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103081062
2-but-3-enoxy-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 103854378
2-but-3-enoxy-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106833860
2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 113339105
2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 107094823
methyl 4-[(2-but-3-enoxyethylamino)methyl]benzoate
CID 103923899
2-but-3-enoxy-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]ethanamine
CID 103854381
2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103854499

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine (CID 103854397) is 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine is C=CCCOCCNCc1cc(F)cc(F)c1.
What is the InChIKey of 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine?
The InChIKey is QKROKKDYPZZQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-2-3-5-17-6-4-16-10-11-7-12(14)9-13(15)8-11/h2,7-9,16H,1,3-6,10H2.
What are the key properties of 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine?
2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine has a molecular weight of 241.28 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(3,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 103854397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).