[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine

C16H18BrNO3 — CID 104706837

IUPAC[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
SMILESCOc1ccc(OCCOc2ccc(CN)cc2)c(Br)c1
InChIInChI=1S/C16H18BrNO3/c1-19-14-6-7-16(15(17)10-14)21-9-8-20-13-4-2-12(11-18)3-5-13/h2-7,10H,8-9,11,18H2,1H3
InChIKeyGSRXHVGTTKPDTQ-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.37
Rot. Bonds7

About [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine

[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine (PubChem CID 104706837) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
PubChem CID104706837
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
SMILESCOc1ccc(OCCOc2ccc(CN)cc2)c(Br)c1
InChIInChI=1S/C16H18BrNO3/c1-19-14-6-7-16(15(17)10-14)21-9-8-20-13-4-2-12(11-18)3-5-13/h2-7,10H,8-9,11,18H2,1H3
InChIKeyGSRXHVGTTKPDTQ-UHFFFAOYSA-N
XLogP3.37
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 22683713
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
[3-[2-(4-methoxyphenoxy)ethoxy]-4-methylphenyl]methanamine
CID 107655709
[3-bromo-4-[(3-methoxyphenyl)methoxy]phenyl]methanamine
CID 63046855
[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
CID 43530985
[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 20988768
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667
[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 20992565
[3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
CID 20989786
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430
[6-[(2-bromo-4-methoxyphenoxy)methyl]-2-pyridinyl]methanamine
CID 106908648

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine (CID 104706837) is [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine is COc1ccc(OCCOc2ccc(CN)cc2)c(Br)c1.
What is the InChIKey of [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine?
The InChIKey is GSRXHVGTTKPDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-19-14-6-7-16(15(17)10-14)21-9-8-20-13-4-2-12(11-18)3-5-13/h2-7,10H,8-9,11,18H2,1H3.
What are the key properties of [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine?
[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine has a molecular weight of 352.23 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 104706837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).