1-benzyl-3-chloro-2-methylpyrrolidine

C12H16ClN — CID 67849385

IUPAC1-benzyl-3-chloro-2-methylpyrrolidine
SMILESCC1C(Cl)CCN1Cc1ccccc1
InChIInChI=1S/C12H16ClN/c1-10-12(13)7-8-14(10)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyOQJHOMALLYYUIW-UHFFFAOYSA-N
MW209.72 g/mol
LogP2.89
Rot. Bonds2

About 1-benzyl-3-chloro-2-methylpyrrolidine

1-benzyl-3-chloro-2-methylpyrrolidine (PubChem CID 67849385) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1-benzyl-3-chloro-2-methylpyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-chloro-2-methylpyrrolidine
PubChem CID67849385
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1-benzyl-3-chloro-2-methylpyrrolidine
SMILESCC1C(Cl)CCN1Cc1ccccc1
InChIInChI=1S/C12H16ClN/c1-10-12(13)7-8-14(10)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyOQJHOMALLYYUIW-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 52.89
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

(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
1-(1-benzyl-2-methylpyrrolidin-3-yl)pyrrole
CID 130559023
1-benzyl-2-methyl-3-phenylmethoxypyrrolidine
CID 68728414
2-(1-benzyl-2-methylpyrrolidin-3-yl)ethanamine
CID 83849332
(2S,3S)-4-benzyl-2,3-dimethylmorpholine
CID 118558682
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
1-benzyl-N-methylazetidin-2-amine
CID 57429452
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
N'-(1-benzyl-2-methylpyrrolidin-3-yl)propanimidamide
CID 130559040
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-2-methylpyrrolidine?
The IUPAC name of 1-benzyl-3-chloro-2-methylpyrrolidine (CID 67849385) is 1-benzyl-3-chloro-2-methylpyrrolidine.
What is the SMILES notation for 1-benzyl-3-chloro-2-methylpyrrolidine?
The canonical SMILES for 1-benzyl-3-chloro-2-methylpyrrolidine is CC1C(Cl)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-chloro-2-methylpyrrolidine?
The InChIKey is OQJHOMALLYYUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-10-12(13)7-8-14(10)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 1-benzyl-3-chloro-2-methylpyrrolidine?
1-benzyl-3-chloro-2-methylpyrrolidine has a molecular weight of 209.72 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-2-methylpyrrolidine is sourced from PubChem (CID 67849385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).