1-benzyl-3-bromo-4-methylpyrrolidine

C12H16BrN — CID 127008953

IUPAC1-benzyl-3-bromo-4-methylpyrrolidine
SMILESCC1CN(Cc2ccccc2)CC1Br
InChIInChI=1S/C12H16BrN/c1-10-7-14(9-12(10)13)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyZYZBWMZNZIFAOY-UHFFFAOYSA-N
MW254.17 g/mol
LogP2.90
Rot. Bonds2

About 1-benzyl-3-bromo-4-methylpyrrolidine

1-benzyl-3-bromo-4-methylpyrrolidine (PubChem CID 127008953) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 1-benzyl-3-bromo-4-methylpyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-bromo-4-methylpyrrolidine
PubChem CID127008953
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name1-benzyl-3-bromo-4-methylpyrrolidine
SMILESCC1CN(Cc2ccccc2)CC1Br
InChIInChI=1S/C12H16BrN/c1-10-7-14(9-12(10)13)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyZYZBWMZNZIFAOY-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 52.90
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,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromo-4-methylpyrrolidine?
The IUPAC name of 1-benzyl-3-bromo-4-methylpyrrolidine (CID 127008953) is 1-benzyl-3-bromo-4-methylpyrrolidine.
What is the SMILES notation for 1-benzyl-3-bromo-4-methylpyrrolidine?
The canonical SMILES for 1-benzyl-3-bromo-4-methylpyrrolidine is CC1CN(Cc2ccccc2)CC1Br.
What is the InChIKey of 1-benzyl-3-bromo-4-methylpyrrolidine?
The InChIKey is ZYZBWMZNZIFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-10-7-14(9-12(10)13)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 1-benzyl-3-bromo-4-methylpyrrolidine?
1-benzyl-3-bromo-4-methylpyrrolidine has a molecular weight of 254.17 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromo-4-methylpyrrolidine is sourced from PubChem (CID 127008953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).