1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

C15H20BrNO — CID 80678249

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCC2CBr)cc1C
InChIInChI=1S/C15H20BrNO/c1-11-5-6-13(8-12(11)2)9-15(18)17-7-3-4-14(17)10-16/h5-6,8,14H,3-4,7,9-10H2,1-2H3
InChIKeyAJIIZSDINNUFHV-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (PubChem CID 80678249) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
PubChem CID80678249
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCC2CBr)cc1C
InChIInChI=1S/C15H20BrNO/c1-11-5-6-13(8-12(11)2)9-15(18)17-7-3-4-14(17)10-16/h5-6,8,14H,3-4,7,9-10H2,1-2H3
InChIKeyAJIIZSDINNUFHV-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.23
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-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80678156
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (CID 80678249) is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCC2CBr)cc1C.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is AJIIZSDINNUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-11-5-6-13(8-12(11)2)9-15(18)17-7-3-4-14(17)10-16/h5-6,8,14H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 310.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 80678249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).