2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol

C14H19F2NO2 — CID 106401574

IUPAC2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol
SMILESC=CCCOCCNCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO2/c1-2-3-7-19-8-6-17-10-14(18)11-4-5-12(15)13(16)9-11/h2,4-5,9,14,17-18H,1,3,6-8,10H2
InChIKeyCPUBOONMRJXJQZ-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.18
Rot. Bonds9

About 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol

2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol (PubChem CID 106401574) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol
PubChem CID106401574
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol
SMILESC=CCCOCCNCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO2/c1-2-3-7-19-8-6-17-10-14(18)11-4-5-12(15)13(16)9-11/h2,4-5,9,14,17-18H,1,3,6-8,10H2
InChIKeyCPUBOONMRJXJQZ-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-but-3-enoxyethylamino)-1-naphthalen-2-ylethanol
CID 106401540
2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 106401324
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
N-(2-but-3-enoxyethyl)-2,2-difluoroethanamine
CID 106401641
N-[2-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]ethyl]methanesulfonamide
CID 54938960
2-(2-cyclopentylethylamino)-1-(3,4-difluorophenyl)ethanol
CID 54932887
1-(3,4-difluorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60903531
(1S)-2-(cycloheptylmethylamino)-1-(3,4-difluorophenyl)ethanol
CID 95972210
N-[(3-bromo-4-fluorophenyl)methyl]-2-but-3-enoxyethanamine
CID 103854477
2-but-3-enoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 103854371
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-N-ethylpropanamide
CID 115582033
3-[(2-but-3-enoxyethylamino)methyl]-4-fluorobenzamide
CID 106401656

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol (CID 106401574) is 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol is C=CCCOCCNCC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol?
The InChIKey is CPUBOONMRJXJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-2-3-7-19-8-6-17-10-14(18)11-4-5-12(15)13(16)9-11/h2,4-5,9,14,17-18H,1,3,6-8,10H2.
What are the key properties of 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol?
2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol has a molecular weight of 271.31 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyethylamino)-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 106401574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).