[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C14H18BrNO — CID 80677690

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCC2CBr)c1
InChIInChI=1S/C14H18BrNO/c1-10-5-6-11(2)13(8-10)14(17)16-7-3-4-12(16)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyFTGDJVAMBYDAFQ-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.30
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 80677690) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID80677690
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCC2CBr)c1
InChIInChI=1S/C14H18BrNO/c1-10-5-6-11(2)13(8-10)14(17)16-7-3-4-12(16)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyFTGDJVAMBYDAFQ-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.30
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

[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 80677690) is [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)N2CCCC2CBr)c1.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is FTGDJVAMBYDAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-10-5-6-11(2)13(8-10)14(17)16-7-3-4-12(16)9-15/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 296.21 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 80677690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).