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

C16H24BrNO — CID 2297515

IUPAC1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
SMILESCc1cc(Br)ccc1OCCCN1CCC(C)CC1
InChIInChI=1S/C16H24BrNO/c1-13-6-9-18(10-7-13)8-3-11-19-16-5-4-15(17)12-14(16)2/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyGSGYNZVPLUKBBW-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.26
Rot. Bonds5

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

1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine (PubChem CID 2297515) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
PubChem CID2297515
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine
SMILESCc1cc(Br)ccc1OCCCN1CCC(C)CC1
InChIInChI=1S/C16H24BrNO/c1-13-6-9-18(10-7-13)8-3-11-19-16-5-4-15(17)12-14(16)2/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyGSGYNZVPLUKBBW-UHFFFAOYSA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
The IUPAC name of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine (CID 2297515) is 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine.
What is the SMILES notation for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
The canonical SMILES for 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine is Cc1cc(Br)ccc1OCCCN1CCC(C)CC1.
What is the InChIKey of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
The InChIKey is GSGYNZVPLUKBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-13-6-9-18(10-7-13)8-3-11-19-16-5-4-15(17)12-14(16)2/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of 1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine?
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperidine has a molecular weight of 326.28 g/mol, XLogP of 4.26, 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]-4-methylpiperidine is sourced from PubChem (CID 2297515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).