4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine

C14H20BrNO2 — CID 2296743

IUPAC4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine
SMILESCc1cc(Br)ccc1OCCCN1CCOCC1
InChIInChI=1S/C14H20BrNO2/c1-12-11-13(15)3-4-14(12)18-8-2-5-16-6-9-17-10-7-16/h3-4,11H,2,5-10H2,1H3
InChIKeyTWYGMVSGEPMCNM-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.86
Rot. Bonds5

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

4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine (PubChem CID 2296743) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine
PubChem CID2296743
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine
SMILESCc1cc(Br)ccc1OCCCN1CCOCC1
InChIInChI=1S/C14H20BrNO2/c1-12-11-13(15)3-4-14(12)18-8-2-5-16-6-9-17-10-7-16/h3-4,11H,2,5-10H2,1H3
InChIKeyTWYGMVSGEPMCNM-UHFFFAOYSA-N
XLogP2.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine?
The IUPAC name of 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine (CID 2296743) is 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine.
What is the SMILES notation for 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine?
The canonical SMILES for 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine is Cc1cc(Br)ccc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine?
The InChIKey is TWYGMVSGEPMCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-12-11-13(15)3-4-14(12)18-8-2-5-16-6-9-17-10-7-16/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine?
4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine has a molecular weight of 314.22 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methylphenoxy)propyl]morpholine is sourced from PubChem (CID 2296743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).