2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine

C14H19Br2NO — CID 113441467

IUPAC2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine
SMILESCCOc1c(Br)cc(CC2(C)CCCN2)cc1Br
InChIInChI=1S/C14H19Br2NO/c1-3-18-13-11(15)7-10(8-12(13)16)9-14(2)5-4-6-17-14/h7-8,17H,3-6,9H2,1-2H3
InChIKeyCOQAGVXJHDPJLM-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.29
Rot. Bonds4

About 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine

2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine (PubChem CID 113441467) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine
PubChem CID113441467
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine
SMILESCCOc1c(Br)cc(CC2(C)CCCN2)cc1Br
InChIInChI=1S/C14H19Br2NO/c1-3-18-13-11(15)7-10(8-12(13)16)9-14(2)5-4-6-17-14/h7-8,17H,3-6,9H2,1-2H3
InChIKeyCOQAGVXJHDPJLM-UHFFFAOYSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyrrolidine
CID 104688104
(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 124575827
2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine
CID 104688427
(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine
CID 124515557
(2S)-2-[(4-fluorophenyl)methyl]-2-methylpyrrolidine
CID 124511306
2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
CID 79708666
2-[(3,4-difluorophenyl)methyl]-2-methylpyrrolidine
CID 82923443
2-[(3-chlorophenyl)methyl]-2-methylpyrrolidine;hydrochloride
CID 122156828
4-[(2-methylpyrrolidin-2-yl)methyl]pyridine
CID 66465987
(2S)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidine
CID 124570451
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpyrrolidine
CID 104688068
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058979

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine?
The IUPAC name of 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine (CID 113441467) is 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine.
What is the SMILES notation for 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine?
The canonical SMILES for 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine is CCOc1c(Br)cc(CC2(C)CCCN2)cc1Br.
What is the InChIKey of 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine?
The InChIKey is COQAGVXJHDPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-3-18-13-11(15)7-10(8-12(13)16)9-14(2)5-4-6-17-14/h7-8,17H,3-6,9H2,1-2H3.
What are the key properties of 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine?
2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine has a molecular weight of 377.12 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpyrrolidine is sourced from PubChem (CID 113441467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).