N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine

C14H21BrFNO2 — CID 62572554

IUPACN-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
SMILESCCCCOCCNCCOc1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO2/c1-2-3-8-18-9-6-17-7-10-19-14-5-4-12(16)11-13(14)15/h4-5,11,17H,2-3,6-10H2,1H3
InChIKeyZEKUCBUCKWSFBU-UHFFFAOYSA-N
MW334.23 g/mol
LogP3.37
Rot. Bonds10

About N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine

N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine (PubChem CID 62572554) has the molecular formula C14H21BrFNO2 and a molecular weight of 334.23 g/mol. Its IUPAC name is N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
PubChem CID62572554
Molecular FormulaC14H21BrFNO2
Molecular Weight334.23 g/mol
Exact Mass333.07
IUPAC NameN-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
SMILESCCCCOCCNCCOc1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO2/c1-2-3-8-18-9-6-17-7-10-19-14-5-4-12(16)11-13(14)15/h4-5,11,17H,2-3,6-10H2,1H3
InChIKeyZEKUCBUCKWSFBU-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.37
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

2-butoxy-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 55088257
4-(2-bromo-4-fluorophenoxy)-N-propylbutan-1-amine
CID 62450934
2-bromo-N-(2-butoxyethyl)-4-fluoroaniline
CID 61483215
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
2-butoxy-N-[2-(2-fluoro-3-methylphenoxy)ethyl]ethanamine
CID 107661426
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
CID 115649833
2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
CID 114472657
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine?
The IUPAC name of N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine (CID 62572554) is N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine.
What is the SMILES notation for N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine?
The canonical SMILES for N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine is CCCCOCCNCCOc1ccc(F)cc1Br.
What is the InChIKey of N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine?
The InChIKey is ZEKUCBUCKWSFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2/c1-2-3-8-18-9-6-17-7-10-19-14-5-4-12(16)11-13(14)15/h4-5,11,17H,2-3,6-10H2,1H3.
What are the key properties of N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine?
N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine has a molecular weight of 334.23 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine is sourced from PubChem (CID 62572554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).