[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

C14H18BrNO2 — CID 80668159

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c1-10-3-4-13(18-2)12(7-10)14(17)16-6-5-11(8-15)9-16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyZHUFMEKYCCVYRC-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.86
Rot. Bonds3

About [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 80668159) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
PubChem CID80668159
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c1-10-3-4-13(18-2)12(7-10)14(17)16-6-5-11(8-15)9-16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyZHUFMEKYCCVYRC-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
(5-amino-2-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796669
(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426724
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 114801515
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (CID 80668159) is [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is COc1ccc(C)cc1C(=O)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
The InChIKey is ZHUFMEKYCCVYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-3-4-13(18-2)12(7-10)14(17)16-6-5-11(8-15)9-16/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 80668159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).