2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine

C16H24BrN — CID 117495250

IUPAC2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine
SMILESCCC(CC)c1ccc(C2(C)CCCN2)cc1Br
InChIInChI=1S/C16H24BrN/c1-4-12(5-2)14-8-7-13(11-15(14)17)16(3)9-6-10-18-16/h7-8,11-12,18H,4-6,9-10H2,1-3H3
InChIKeyALLBTTVYFDJQQR-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.95
Rot. Bonds4

About 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine

2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine (PubChem CID 117495250) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine
PubChem CID117495250
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine
SMILESCCC(CC)c1ccc(C2(C)CCCN2)cc1Br
InChIInChI=1S/C16H24BrN/c1-4-12(5-2)14-8-7-13(11-15(14)17)16(3)9-6-10-18-16/h7-8,11-12,18H,4-6,9-10H2,1-3H3
InChIKeyALLBTTVYFDJQQR-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine?
The IUPAC name of 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine (CID 117495250) is 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine?
The canonical SMILES for 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine is CCC(CC)c1ccc(C2(C)CCCN2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine?
The InChIKey is ALLBTTVYFDJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-4-12(5-2)14-8-7-13(11-15(14)17)16(3)9-6-10-18-16/h7-8,11-12,18H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine?
2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine has a molecular weight of 310.28 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpyrrolidine is sourced from PubChem (CID 117495250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).