[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C13H16BrNO2 — CID 74554954

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC2CBr)cc1
InChIInChI=1S/C13H16BrNO2/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyVZCAWFRFXLBGEY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.69
Rot. Bonds3

About [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 74554954) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID74554954
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCC2CBr)cc1
InChIInChI=1S/C13H16BrNO2/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyVZCAWFRFXLBGEY-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.69
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

[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
[2-(3-aminopropyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 63767656
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[4-(4-methoxyphenoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 131946602

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 74554954) is [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCC2CBr)cc1.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VZCAWFRFXLBGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 74554954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).