2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine

C14H20BrN — CID 105411973

IUPAC2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine
SMILESCCC1(Cc2ccc(C)c(Br)c2)CCCN1
InChIInChI=1S/C14H20BrN/c1-3-14(7-4-8-16-14)10-12-6-5-11(2)13(15)9-12/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyROHCKXBGWORNHG-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.83
Rot. Bonds3

About 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine

2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine (PubChem CID 105411973) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine
PubChem CID105411973
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine
SMILESCCC1(Cc2ccc(C)c(Br)c2)CCCN1
InChIInChI=1S/C14H20BrN/c1-3-14(7-4-8-16-14)10-12-6-5-11(2)13(15)9-12/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyROHCKXBGWORNHG-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.83
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-methylphenyl)methyl]-2-ethylpyrrolidine?
The IUPAC name of 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine (CID 105411973) is 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine.
What is the SMILES notation for 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine?
The canonical SMILES for 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine is CCC1(Cc2ccc(C)c(Br)c2)CCCN1.
What is the InChIKey of 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine?
The InChIKey is ROHCKXBGWORNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-3-14(7-4-8-16-14)10-12-6-5-11(2)13(15)9-12/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine?
2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine has a molecular weight of 282.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylphenyl)methyl]-2-ethylpyrrolidine is sourced from PubChem (CID 105411973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).