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

C15H20BrNO — CID 80658369

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCCC2CBr)c1
InChIInChI=1S/C15H20BrNO/c1-11-6-7-12(2)14(9-11)15(18)17-8-4-3-5-13(17)10-16/h6-7,9,13H,3-5,8,10H2,1-2H3
InChIKeyMRJNEVBUFORACL-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.69
Rot. Bonds2

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

[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 80658369) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID80658369
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCCC2CBr)c1
InChIInChI=1S/C15H20BrNO/c1-11-6-7-12(2)14(9-11)15(18)17-8-4-3-5-13(17)10-16/h6-7,9,13H,3-5,8,10H2,1-2H3
InChIKeyMRJNEVBUFORACL-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.69
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)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79548881
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 80658369) is [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)N2CCCCC2CBr)c1.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is MRJNEVBUFORACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-11-6-7-12(2)14(9-11)15(18)17-8-4-3-5-13(17)10-16/h6-7,9,13H,3-5,8,10H2,1-2H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 310.23 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 80658369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).