3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine

C14H20BrN — CID 84812337

IUPAC3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine
SMILESCC(C)c1ccc(CC2CCNC2)cc1Br
InChIInChI=1S/C14H20BrN/c1-10(2)13-4-3-11(8-14(13)15)7-12-5-6-16-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3
InChIKeyKDABNTJXSKOQBX-UHFFFAOYSA-N
MW282.23 g/mol
LogP3.72
Rot. Bonds3

About 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine

3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine (PubChem CID 84812337) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine
PubChem CID84812337
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC Name3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine
SMILESCC(C)c1ccc(CC2CCNC2)cc1Br
InChIInChI=1S/C14H20BrN/c1-10(2)13-4-3-11(8-14(13)15)7-12-5-6-16-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3
InChIKeyKDABNTJXSKOQBX-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 84813773
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3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
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3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
3-[(3-bromo-4-cyclopropylphenyl)methyl]piperidine
CID 84815306
1-[2-bromo-4-(piperidin-3-ylmethyl)phenyl]-N,N-dimethylmethanamine
CID 117496154
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
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CID 84665010

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine (CID 84812337) is 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine is CC(C)c1ccc(CC2CCNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine?
The InChIKey is KDABNTJXSKOQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-10(2)13-4-3-11(8-14(13)15)7-12-5-6-16-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine?
3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine has a molecular weight of 282.23 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84812337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).