1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium

C15H23BrNO+ — CID 7381409

IUPAC1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
SMILESCc1cc(Br)ccc1OCC[NH+]1CCC(C)CC1
InChIInChI=1S/C15H22BrNO/c1-12-5-7-17(8-6-12)9-10-18-15-4-3-14(16)11-13(15)2/h3-4,11-12H,5-10H2,1-2H3/p+1
InChIKeyMOJNLVOFRGRTJN-UHFFFAOYSA-O
MW313.26 g/mol
LogP2.45
Rot. Bonds4

About 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium

1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium (PubChem CID 7381409) has the molecular formula C15H23BrNO+ and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
PubChem CID7381409
Molecular FormulaC15H23BrNO+
Molecular Weight313.26 g/mol
Exact Mass312.10
IUPAC Name1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
SMILESCc1cc(Br)ccc1OCC[NH+]1CCC(C)CC1
InChIInChI=1S/C15H22BrNO/c1-12-5-7-17(8-6-12)9-10-18-15-4-3-14(16)11-13(15)2/h3-4,11-12H,5-10H2,1-2H3/p+1
InChIKeyMOJNLVOFRGRTJN-UHFFFAOYSA-O
XLogP2.45
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2296986
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2296491
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
5-chloro-2-[2-(4-methylpiperidin-1-ium-1-yl)ethoxy]benzaldehyde
CID 7394761
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
4-methyl-1-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2269853
1-[2-(3,4-dichlorophenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381393
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
CID 7381548
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
1-[2-(2-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442881

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium (CID 7381409) is 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium is Cc1cc(Br)ccc1OCC[NH+]1CCC(C)CC1.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium?
The InChIKey is MOJNLVOFRGRTJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22BrNO/c1-12-5-7-17(8-6-12)9-10-18-15-4-3-14(16)11-13(15)2/h3-4,11-12H,5-10H2,1-2H3/p+1.
What are the key properties of 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium?
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium has a molecular weight of 313.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 7381409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).