2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide

C15H21Br2N — CID 134925079

IUPAC2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide
SMILESCC1(C)C=[N+](CCc2ccccc2)C(CBr)C1.[Br-]
InChIInChI=1S/C15H21BrN.BrH/c1-15(2)10-14(11-16)17(12-15)9-8-13-6-4-3-5-7-13;/h3-7,12,14H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyANIGHXJJPYBKSY-UHFFFAOYSA-M
MW375.15 g/mol
LogP0.51
Rot. Bonds4

About 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide

2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide (PubChem CID 134925079) has the molecular formula C15H21Br2N and a molecular weight of 375.15 g/mol. Its IUPAC name is 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide.

Molecular Properties

Compound Name2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide
PubChem CID134925079
Molecular FormulaC15H21Br2N
Molecular Weight375.15 g/mol
Exact Mass373.00
IUPAC Name2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide
SMILESCC1(C)C=[N+](CCc2ccccc2)C(CBr)C1.[Br-]
InChIInChI=1S/C15H21BrN.BrH/c1-15(2)10-14(11-16)17(12-15)9-8-13-6-4-3-5-7-13;/h3-7,12,14H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyANIGHXJJPYBKSY-UHFFFAOYSA-M
XLogP0.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.15
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide
CID 16751987
1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium
CID 16750634
(2R)-6,6-dimethyl-2-(2-phenylethyl)-4,8-dioxaspiro[2.5]octane
CID 101015711
ethane;methane;2-phenylethylbenzene
CID 158652330
(1S,5R)-3,6,6-trimethyl-3-(3-phenylpropyl)bicyclo[3.1.0]hexane
CID 160840078
3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium
CID 6332883
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
benzene;2-phenylethylbenzene
CID 18982764
4-methyl-3-(2-phenylethyl)-1,3-thiazol-3-ium bromide
CID 134098173

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide?
The IUPAC name of 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide (CID 134925079) is 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide.
What is the SMILES notation for 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide?
The canonical SMILES for 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide is CC1(C)C=[N+](CCc2ccccc2)C(CBr)C1.[Br-].
What is the InChIKey of 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide?
The InChIKey is ANIGHXJJPYBKSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21BrN.BrH/c1-15(2)10-14(11-16)17(12-15)9-8-13-6-4-3-5-7-13;/h3-7,12,14H,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide?
2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide has a molecular weight of 375.15 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4,4-dimethyl-1-(2-phenylethyl)-2,3-dihydropyrrol-1-ium bromide is sourced from PubChem (CID 134925079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).