3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine

C12H16BrN — CID 131124384

IUPAC3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine
SMILESCc1ccccc1C1CNCC1CBr
InChIInChI=1S/C12H16BrN/c1-9-4-2-3-5-11(9)12-8-14-7-10(12)6-13/h2-5,10,12,14H,6-8H2,1H3
InChIKeyPEPKDYFBDREBRW-UHFFFAOYSA-N
MW254.17 g/mol
LogP2.69
Rot. Bonds2

About 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine

3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine (PubChem CID 131124384) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine
PubChem CID131124384
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine
SMILESCc1ccccc1C1CNCC1CBr
InChIInChI=1S/C12H16BrN/c1-9-4-2-3-5-11(9)12-8-14-7-10(12)6-13/h2-5,10,12,14H,6-8H2,1H3
InChIKeyPEPKDYFBDREBRW-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(fluoromethyl)-4-(2-methylphenyl)piperidine
CID 23157157
3-(2-methylphenyl)piperidin-4-ol
CID 117168026
(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972027
(3R,4S)-3-(2-chlorophenyl)-4-ethylpyrrolidine
CID 125453363
4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol
CID 70090139
3-(iodomethyl)-4-(2-iodophenyl)pyrrolidine
CID 130900223
(3R,4R)-3-(fluoromethyl)-4-(2-fluorophenyl)pyrrolidine
CID 129492988
[(3R,4R)-4-(2-chlorophenyl)pyrrolidin-3-yl]methanol
CID 129408298
[(3S,4R)-4-(2-fluorophenyl)pyrrolidin-3-yl]methanol
CID 25220547
1-[4-(bromomethyl)cyclohexyl]-2-methylbenzene
CID 126696164
N-methyl-1-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanamine
CID 94558305
2-methyl-6-(2-methylphenyl)morpholine
CID 43367022

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine?
The IUPAC name of 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine (CID 131124384) is 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine is Cc1ccccc1C1CNCC1CBr.
What is the InChIKey of 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine?
The InChIKey is PEPKDYFBDREBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-9-4-2-3-5-11(9)12-8-14-7-10(12)6-13/h2-5,10,12,14H,6-8H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine?
3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine has a molecular weight of 254.17 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methylphenyl)pyrrolidine is sourced from PubChem (CID 131124384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).