4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol

C14H22BrNO3 — CID 63062515

IUPAC4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
SMILESCOCCNCc1ccc(OCCCCO)c(Br)c1
InChIInChI=1S/C14H22BrNO3/c1-18-9-6-16-11-12-4-5-14(13(15)10-12)19-8-3-2-7-17/h4-5,10,16-17H,2-3,6-9,11H2,1H3
InChIKeyIFJQYEOWGCXLOV-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.34
Rot. Bonds10

About 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol

4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol (PubChem CID 63062515) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
PubChem CID63062515
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
SMILESCOCCNCc1ccc(OCCCCO)c(Br)c1
InChIInChI=1S/C14H22BrNO3/c1-18-9-6-16-11-12-4-5-14(13(15)10-12)19-8-3-2-7-17/h4-5,10,16-17H,2-3,6-9,11H2,1H3
InChIKeyIFJQYEOWGCXLOV-UHFFFAOYSA-N
XLogP2.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
2-[2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]ethoxy]ethanol
CID 63057204
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol?
The IUPAC name of 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol (CID 63062515) is 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol is COCCNCc1ccc(OCCCCO)c(Br)c1.
What is the InChIKey of 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol?
The InChIKey is IFJQYEOWGCXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-18-9-6-16-11-12-4-5-14(13(15)10-12)19-8-3-2-7-17/h4-5,10,16-17H,2-3,6-9,11H2,1H3.
What are the key properties of 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol?
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol has a molecular weight of 332.24 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol is sourced from PubChem (CID 63062515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).