3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine

C14H20BrN — CID 80689924

IUPAC3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine
SMILESCCc1ccc(CN2CCC(CBr)C2)cc1
InChIInChI=1S/C14H20BrN/c1-2-12-3-5-13(6-4-12)10-16-8-7-14(9-15)11-16/h3-6,14H,2,7-11H2,1H3
InChIKeyLPUPLHHSMOSCGX-UHFFFAOYSA-N
MW282.23 g/mol
LogP3.47
Rot. Bonds4

About 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine

3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine (PubChem CID 80689924) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine
PubChem CID80689924
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC Name3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine
SMILESCCc1ccc(CN2CCC(CBr)C2)cc1
InChIInChI=1S/C14H20BrN/c1-2-12-3-5-13(6-4-12)10-16-8-7-14(9-15)11-16/h3-6,14H,2,7-11H2,1H3
InChIKeyLPUPLHHSMOSCGX-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 53.47
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

(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
4-bromo-1-[(4-ethylphenyl)methyl]piperidine
CID 80679591
1-[(4-ethylphenyl)methyl]-3-(2-methylpropylsulfanylmethyl)pyrrolidine
CID 166918054
3-ethyl-1-[(4-methylphenyl)methyl]pyrrolidine
CID 144719735
N-[2-[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105348275
1-benzyl-3-ethylpyrrolidine
CID 12648208
3-chloro-1-[(4-ethylphenyl)methyl]piperidine
CID 63386785
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
(3S)-1-[(4-ethylphenyl)methyl]piperidin-3-ol
CID 27055523
1-benzyl-3-propylpyrrolidine
CID 12648211

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine (CID 80689924) is 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine is CCc1ccc(CN2CCC(CBr)C2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine?
The InChIKey is LPUPLHHSMOSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-2-12-3-5-13(6-4-12)10-16-8-7-14(9-15)11-16/h3-6,14H,2,7-11H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine?
3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine has a molecular weight of 282.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(4-ethylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 80689924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).