5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine

C14H21BrN2O — CID 57434768

IUPAC5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
SMILESCN1CCC(CCCOc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H21BrN2O/c1-17-8-6-12(7-9-17)3-2-10-18-14-5-4-13(15)11-16-14/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyPEECXPQMVXSFPH-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.34
Rot. Bonds5

About 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine

5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine (PubChem CID 57434768) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine.

Molecular Properties

Compound Name5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
PubChem CID57434768
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine
SMILESCN1CCC(CCCOc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H21BrN2O/c1-17-8-6-12(7-9-17)3-2-10-18-14-5-4-13(15)11-16-14/h4-5,11-12H,2-3,6-10H2,1H3
InChIKeyPEECXPQMVXSFPH-UHFFFAOYSA-N
XLogP3.34
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.34
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 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine?
The IUPAC name of 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine (CID 57434768) is 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine.
What is the SMILES notation for 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine?
The canonical SMILES for 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine is CN1CCC(CCCOc2ccc(Br)cn2)CC1.
What is the InChIKey of 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine?
The InChIKey is PEECXPQMVXSFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17-8-6-12(7-9-17)3-2-10-18-14-5-4-13(15)11-16-14/h4-5,11-12H,2-3,6-10H2,1H3.
What are the key properties of 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine?
5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine has a molecular weight of 313.24 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1-methylpiperidin-4-yl)propoxy]pyridine is sourced from PubChem (CID 57434768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).