5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine

C12H18ClNO — CID 59509254

IUPAC5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine
SMILESCOCCCc1cc(C(C)C)c(Cl)cn1
InChIInChI=1S/C12H18ClNO/c1-9(2)11-7-10(5-4-6-15-3)14-8-12(11)13/h7-9H,4-6H2,1-3H3
InChIKeyICMNAQXXGBJSIX-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.44
Rot. Bonds5

About 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine

5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine (PubChem CID 59509254) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine.

Molecular Properties

Compound Name5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine
PubChem CID59509254
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine
SMILESCOCCCc1cc(C(C)C)c(Cl)cn1
InChIInChI=1S/C12H18ClNO/c1-9(2)11-7-10(5-4-6-15-3)14-8-12(11)13/h7-9H,4-6H2,1-3H3
InChIKeyICMNAQXXGBJSIX-UHFFFAOYSA-N
XLogP3.44
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.44
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 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine?
The IUPAC name of 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine (CID 59509254) is 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine.
What is the SMILES notation for 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine?
The canonical SMILES for 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine is COCCCc1cc(C(C)C)c(Cl)cn1.
What is the InChIKey of 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine?
The InChIKey is ICMNAQXXGBJSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9(2)11-7-10(5-4-6-15-3)14-8-12(11)13/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine?
5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine has a molecular weight of 227.73 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methoxypropyl)-4-propan-2-ylpyridine is sourced from PubChem (CID 59509254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).