1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium

C14H21BrNO+ — CID 2296986

IUPAC1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
SMILESCc1cc(Br)ccc1OCCC[NH+]1CCCC1
InChIInChI=1S/C14H20BrNO/c1-12-11-13(15)5-6-14(12)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3/p+1
InChIKeyDIZWMGZOYNAWRI-UHFFFAOYSA-O
MW299.23 g/mol
LogP2.21
Rot. Bonds5

About 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium

1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium (PubChem CID 2296986) has the molecular formula C14H21BrNO+ and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
PubChem CID2296986
Molecular FormulaC14H21BrNO+
Molecular Weight299.23 g/mol
Exact Mass298.08
IUPAC Name1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
SMILESCc1cc(Br)ccc1OCCC[NH+]1CCCC1
InChIInChI=1S/C14H20BrNO/c1-12-11-13(15)5-6-14(12)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3/p+1
InChIKeyDIZWMGZOYNAWRI-UHFFFAOYSA-O
XLogP2.21
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.21
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-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2296491
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
CID 7381548
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium?
The IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium (CID 2296986) is 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium is Cc1cc(Br)ccc1OCCC[NH+]1CCCC1.
What is the InChIKey of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium?
The InChIKey is DIZWMGZOYNAWRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20BrNO/c1-12-11-13(15)5-6-14(12)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3/p+1.
What are the key properties of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium?
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium has a molecular weight of 299.23 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium is sourced from PubChem (CID 2296986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).