[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone

C14H18BrNO2 — CID 102787656

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(C)C2CBr)c1O
InChIInChI=1S/C14H18BrNO2/c1-9-6-7-16(12(9)8-15)14(18)11-5-3-4-10(2)13(11)17/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyWKAMWQNAUNNNAR-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.95
Rot. Bonds2

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 102787656) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID102787656
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(C)C2CBr)c1O
InChIInChI=1S/C14H18BrNO2/c1-9-6-7-16(12(9)8-15)14(18)11-5-3-4-10(2)13(11)17/h3-5,9,12,17H,6-8H2,1-2H3
InChIKeyWKAMWQNAUNNNAR-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 102788335
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 102788270
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 102787808
(2-hydroxy-3-methylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593572
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 102787656) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(C)C2CBr)c1O.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is WKAMWQNAUNNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-7-16(12(9)8-15)14(18)11-5-3-4-10(2)13(11)17/h3-5,9,12,17H,6-8H2,1-2H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 102787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).