2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine

C16H25ClN2 — CID 113418487

IUPAC2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine
SMILESCc1cc(C)c(CCl)c(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C16H25ClN2/c1-11-8-12(2)18-15(14(11)9-17)19-7-6-13(10-19)16(3,4)5/h8,13H,6-7,9-10H2,1-5H3
InChIKeyNZRRHDCFMFZDCC-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.31
Rot. Bonds2

About 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine

2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine (PubChem CID 113418487) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine.

Molecular Properties

Compound Name2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine
PubChem CID113418487
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine
SMILESCc1cc(C)c(CCl)c(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C16H25ClN2/c1-11-8-12(2)18-15(14(11)9-17)19-7-6-13(10-19)16(3,4)5/h8,13H,6-7,9-10H2,1-5H3
InChIKeyNZRRHDCFMFZDCC-UHFFFAOYSA-N
XLogP4.31
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine?
The IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine (CID 113418487) is 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine.
What is the SMILES notation for 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine?
The canonical SMILES for 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine is Cc1cc(C)c(CCl)c(N2CCC(C(C)(C)C)C2)n1.
What is the InChIKey of 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine?
The InChIKey is NZRRHDCFMFZDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-11-8-12(2)18-15(14(11)9-17)19-7-6-13(10-19)16(3,4)5/h8,13H,6-7,9-10H2,1-5H3.
What are the key properties of 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine?
2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine has a molecular weight of 280.84 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine is sourced from PubChem (CID 113418487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).