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

C15H21Br2N — CID 16751987

IUPAC2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide
SMILESC[C@H](c1ccccc1)[N+]1=CC(C)(C)CC1CBr.[Br-]
InChIInChI=1S/C15H21BrN.BrH/c1-12(13-7-5-4-6-8-13)17-11-15(2,3)9-14(17)10-16;/h4-8,11-12,14H,9-10H2,1-3H3;1H/q+1;/p-1/t12-,14?;/m1./s1
InChIKeyNAPLPRUMUYZOHL-UYUUDJTFSA-M
MW375.15 g/mol
LogP1.03
Rot. Bonds3

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

2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide (PubChem CID 16751987) has the molecular formula C15H21Br2N and a molecular weight of 375.15 g/mol. Its IUPAC name is 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide.

Molecular Properties

Compound Name2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide
PubChem CID16751987
Molecular FormulaC15H21Br2N
Molecular Weight375.15 g/mol
Exact Mass373.00
IUPAC Name2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide
SMILESC[C@H](c1ccccc1)[N+]1=CC(C)(C)CC1CBr.[Br-]
InChIInChI=1S/C15H21BrN.BrH/c1-12(13-7-5-4-6-8-13)17-11-15(2,3)9-14(17)10-16;/h4-8,11-12,14H,9-10H2,1-3H3;1H/q+1;/p-1/t12-,14?;/m1./s1
InChIKeyNAPLPRUMUYZOHL-UYUUDJTFSA-M
XLogP1.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.15
LogP ≤ 51.03
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

4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
CID 16750635
cumene;ethane
CID 54306132
2,2-dimethyl-N-(3-methyl-2-phenylbutyl)cyclopropan-1-amine
CID 107876110
1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
cumene;1-propan-2-ylbicyclo[1.1.0]butane
CID 176998151
cumene;ethane;bis(2-methylpropane)
CID 161044029
CID 160506105
CID 160506105
cumene
CID 161227923
benzene;cumene
CID 157215889
propan-2-ylcyclodecapentaene
CID 123508933
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
CID 65016054
1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium
CID 16750634

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide?
The IUPAC name of 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide (CID 16751987) is 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide.
What is the SMILES notation for 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide?
The canonical SMILES for 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide is C[C@H](c1ccccc1)[N+]1=CC(C)(C)CC1CBr.[Br-].
What is the InChIKey of 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide?
The InChIKey is NAPLPRUMUYZOHL-UYUUDJTFSA-M. The full InChI is InChI=1S/C15H21BrN.BrH/c1-12(13-7-5-4-6-8-13)17-11-15(2,3)9-14(17)10-16;/h4-8,11-12,14H,9-10H2,1-3H3;1H/q+1;/p-1/t12-,14?;/m1./s1.
What are the key properties of 2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide?
2-(bromomethyl)-4,4-dimethyl-1-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide has a molecular weight of 375.15 g/mol, XLogP of 1.03, 3 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-[(1R)-1-phenylethyl]-2,3-dihydropyrrol-1-ium bromide is sourced from PubChem (CID 16751987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).