[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide

C14H21BrClNO2 — CID 19946

IUPAC[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide
SMILESC[N+](C)(C)CC1(COc2ccc(Cl)cc2)COC1.[Br-]
InChIInChI=1S/C14H21ClNO2.BrH/c1-16(2,3)8-14(9-17-10-14)11-18-13-6-4-12(15)5-7-13;/h4-7H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyBNRSYHZCAVBITF-UHFFFAOYSA-M
MW350.68 g/mol
LogP-0.55
Rot. Bonds5

About [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide

[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide (PubChem CID 19946) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide.

Molecular Properties

Compound Name[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide
PubChem CID19946
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC Name[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide
SMILESC[N+](C)(C)CC1(COc2ccc(Cl)cc2)COC1.[Br-]
InChIInChI=1S/C14H21ClNO2.BrH/c1-16(2,3)8-14(9-17-10-14)11-18-13-6-4-12(15)5-7-13;/h4-7H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyBNRSYHZCAVBITF-UHFFFAOYSA-M
XLogP-0.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide?
The IUPAC name of [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide (CID 19946) is [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide.
What is the SMILES notation for [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide?
The canonical SMILES for [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide is C[N+](C)(C)CC1(COc2ccc(Cl)cc2)COC1.[Br-].
What is the InChIKey of [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide?
The InChIKey is BNRSYHZCAVBITF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21ClNO2.BrH/c1-16(2,3)8-14(9-17-10-14)11-18-13-6-4-12(15)5-7-13;/h4-7H,8-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide?
[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide has a molecular weight of 350.68 g/mol, XLogP of -0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide is sourced from PubChem (CID 19946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).