4-(2-bromophenoxy)butyl-methylazanium

C11H17BrNO+ — CID 7454617

IUPAC4-(2-bromophenoxy)butyl-methylazanium
SMILESC[NH2+]CCCCOc1ccccc1Br
InChIInChI=1S/C11H16BrNO/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3/p+1
InChIKeyYCYZJXXQJYSXHA-UHFFFAOYSA-O
MW259.17 g/mol
LogP1.80
Rot. Bonds6

About 4-(2-bromophenoxy)butyl-methylazanium

4-(2-bromophenoxy)butyl-methylazanium (PubChem CID 7454617) has the molecular formula C11H17BrNO+ and a molecular weight of 259.17 g/mol. Its IUPAC name is 4-(2-bromophenoxy)butyl-methylazanium.

Molecular Properties

Compound Name4-(2-bromophenoxy)butyl-methylazanium
PubChem CID7454617
Molecular FormulaC11H17BrNO+
Molecular Weight259.17 g/mol
Exact Mass258.05
IUPAC Name4-(2-bromophenoxy)butyl-methylazanium
SMILESC[NH2+]CCCCOc1ccccc1Br
InChIInChI=1S/C11H16BrNO/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3/p+1
InChIKeyYCYZJXXQJYSXHA-UHFFFAOYSA-O
XLogP1.80
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
1-bromo-2-(4-ethylhexoxy)benzene
CID 141091967
(2-bromophenoxy)methanamine
CID 57278354
2-(2-methoxyphenoxy)ethyl-methylazanium
CID 7438015
3-(2-bromophenoxy)propylhydrazine
CID 94688539
7-(2-bromophenoxy)heptanoic acid
CID 39423766
3-(2-bromophenoxy)propyl-triethoxysilane
CID 23271728
4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
1-[2-(2-bromophenoxy)ethyl]-1-methylhydrazine
CID 82294553

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)butyl-methylazanium?
The IUPAC name of 4-(2-bromophenoxy)butyl-methylazanium (CID 7454617) is 4-(2-bromophenoxy)butyl-methylazanium.
What is the SMILES notation for 4-(2-bromophenoxy)butyl-methylazanium?
The canonical SMILES for 4-(2-bromophenoxy)butyl-methylazanium is C[NH2+]CCCCOc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenoxy)butyl-methylazanium?
The InChIKey is YCYZJXXQJYSXHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16BrNO/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3/p+1.
What are the key properties of 4-(2-bromophenoxy)butyl-methylazanium?
4-(2-bromophenoxy)butyl-methylazanium has a molecular weight of 259.17 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)butyl-methylazanium is sourced from PubChem (CID 7454617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).