N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine

C15H23F2NO2 — CID 79891496

IUPACN-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCCCOCCOc1c(F)cc(CNCC)cc1F
InChIInChI=1S/C15H23F2NO2/c1-3-5-6-19-7-8-20-15-13(16)9-12(10-14(15)17)11-18-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyCJSAJDOQYCFYPG-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.27
Rot. Bonds10

About N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine

N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine (PubChem CID 79891496) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
PubChem CID79891496
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC NameN-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCCCOCCOc1c(F)cc(CNCC)cc1F
InChIInChI=1S/C15H23F2NO2/c1-3-5-6-19-7-8-20-15-13(16)9-12(10-14(15)17)11-18-4-2/h9-10,18H,3-8,11H2,1-2H3
InChIKeyCJSAJDOQYCFYPG-UHFFFAOYSA-N
XLogP3.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
CID 115680041
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
CID 113455301
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 79882470
2-[2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 79891777
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-butyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882497
4-(2-butoxyethoxy)-3,5-difluorobenzenesulfonamide
CID 81267946
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine (CID 79891496) is N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine is CCCCOCCOc1c(F)cc(CNCC)cc1F.
What is the InChIKey of N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine?
The InChIKey is CJSAJDOQYCFYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-3-5-6-19-7-8-20-15-13(16)9-12(10-14(15)17)11-18-4-2/h9-10,18H,3-8,11H2,1-2H3.
What are the key properties of N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine?
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine has a molecular weight of 287.35 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine is sourced from PubChem (CID 79891496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).