1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine

C14H20BrNO — CID 54971394

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
SMILESCCC1CCCN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-3-12-5-4-8-16(12)10-11-6-7-14(17-2)13(15)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyJAIAGNVXZMWXDB-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine (PubChem CID 54971394) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
PubChem CID54971394
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
SMILESCCC1CCCN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-3-12-5-4-8-16(12)10-11-6-7-14(17-2)13(15)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyJAIAGNVXZMWXDB-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62580190
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
1-[(3-bromo-4-methoxyphenyl)methyl]-2,5-diethyl-5-methylpiperazine
CID 64848478
5-[(2-ethylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338983
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
N-[[4-[(2-ethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]propan-2-amine
CID 84745826
1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
CID 104690667
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine
CID 64831547

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine (CID 54971394) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine is CCC1CCCN1Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine?
The InChIKey is JAIAGNVXZMWXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-12-5-4-8-16(12)10-11-6-7-14(17-2)13(15)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine is sourced from PubChem (CID 54971394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).