1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine

C13H17BrClN — CID 107080748

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine
SMILESCCC1CCCN1c1cccc(Cl)c1CBr
InChIInChI=1S/C13H17BrClN/c1-2-10-5-4-8-16(10)13-7-3-6-12(15)11(13)9-14/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyFQYCMAXZWDAWGI-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.61
Rot. Bonds3

About 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine

1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine (PubChem CID 107080748) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine
PubChem CID107080748
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine
SMILESCCC1CCCN1c1cccc(Cl)c1CBr
InChIInChI=1S/C13H17BrClN/c1-2-10-5-4-8-16(10)13-7-3-6-12(15)11(13)9-14/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyFQYCMAXZWDAWGI-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690803
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
4-[2-(bromomethyl)-3-chlorophenyl]-2-ethyl-1-methylpiperazine
CID 107083539
[2-(2-ethylpyrrolidin-1-yl)phenyl]methanol
CID 60973877
N-[[2-chloro-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 62888458
2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 104690008
N-[[2-chloro-6-(2-propylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 83055662
[2-chloro-6-(2-methylpyrrolidin-1-yl)phenyl]methanol
CID 60974509
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
1-[2-(bromomethyl)-3-chlorophenyl]-4-ethoxypiperidine
CID 107080806
2-(2-ethylpyrrolidin-1-yl)benzaldehyde
CID 60973642
[1-(2,3-dichlorophenyl)pyrrolidin-2-yl]methanol
CID 117028440

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine (CID 107080748) is 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine is CCC1CCCN1c1cccc(Cl)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine?
The InChIKey is FQYCMAXZWDAWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-2-10-5-4-8-16(10)13-7-3-6-12(15)11(13)9-14/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine?
1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine has a molecular weight of 302.64 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-2-ethylpyrrolidine is sourced from PubChem (CID 107080748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).