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

C14H20BrNO — CID 2296987

IUPAC1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
SMILESCc1cc(Br)ccc1OCCCN1CCCC1
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
InChIKeyDIZWMGZOYNAWRI-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.62
Rot. Bonds5

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

1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine (PubChem CID 2296987) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
PubChem CID2296987
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
SMILESCc1cc(Br)ccc1OCCCN1CCCC1
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
InChIKeyDIZWMGZOYNAWRI-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperidine
CID 2299722
(3S,5S)-1-[3-(4-bromo-2-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184296
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881
1-[2-[2-(2,4-dimethylphenoxy)ethoxy]ethyl]pyrrolidine
CID 3870944
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine (CID 2296987) is 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine is Cc1cc(Br)ccc1OCCCN1CCCC1.
What is the InChIKey of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine?
The InChIKey is DIZWMGZOYNAWRI-UHFFFAOYSA-N. 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.
What are the key properties of 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine?
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2296987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).