1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine

C13H26BrN — CID 83218678

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1CC(CBr)C(C)C
InChIInChI=1S/C13H26BrN/c1-5-13-7-6-11(4)15(13)9-12(8-14)10(2)3/h10-13H,5-9H2,1-4H3
InChIKeyZFCMWLMBHCDHSH-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.92
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine

1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine (PubChem CID 83218678) has the molecular formula C13H26BrN and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine
PubChem CID83218678
Molecular FormulaC13H26BrN
Molecular Weight276.26 g/mol
Exact Mass275.12
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1CC(CBr)C(C)C
InChIInChI=1S/C13H26BrN/c1-5-13-7-6-11(4)15(13)9-12(8-14)10(2)3/h10-13H,5-9H2,1-4H3
InChIKeyZFCMWLMBHCDHSH-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.92
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

3-(Bromomethyl)-1-(propan-2-yl)pyrrolidine
CID 56737786
1-(3-Bromopropyl)-2,5-dimethylpyrrolidinium bromide
CID 44151969
2-(Bromomethyl)-1-(3-fluoropropyl)-3-methylpyrrolidine
CID 102785354
1-(3-Bromopropyl)-2,5-dimethylpyrrolidine
CID 3023732
3-(3-Bromopropyl)-1-methylpyrrolidine
CID 18723113
(2R,5R)-2-(2-bromoethyl)-5-ethyl-1-methylpyrrolidine
CID 59074891
(2S)-1-(3-bromopropyl)-2-methylpyrrolidine
CID 66783755
(2R)-1-(3-bromopropyl)-2-methylpyrrolidine
CID 66784434
1-(2-Bromoethyl)-2,3-dimethylpyrrolidine
CID 68735642
3-(Bromomethyl)-1-isopropylpyrrolidine hydrobromide
CID 71299918
2-(Bromomethyl)-1-tert-butylpyrrolidine
CID 90457000
(3S)-3-(bromomethyl)-1-propan-2-ylpyrrolidine
CID 95187733

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine (CID 83218678) is 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1CC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine?
The InChIKey is ZFCMWLMBHCDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrN/c1-5-13-7-6-11(4)15(13)9-12(8-14)10(2)3/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine?
1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine has a molecular weight of 276.26 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83218678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).