[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

C14H18BrNO2 — CID 80659376

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCCCC2CBr)c1
InChIInChI=1S/C14H18BrNO2/c1-10-5-6-13(17)12(8-10)14(18)16-7-3-2-4-11(16)9-15/h5-6,8,11,17H,2-4,7,9H2,1H3
InChIKeySXDQPMUTPGEITK-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.09
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 80659376) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID80659376
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCCCC2CBr)c1
InChIInChI=1S/C14H18BrNO2/c1-10-5-6-13(17)12(8-10)14(18)16-7-3-2-4-11(16)9-15/h5-6,8,11,17H,2-4,7,9H2,1H3
InChIKeySXDQPMUTPGEITK-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 80659376) is [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CCCCC2CBr)c1.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is SXDQPMUTPGEITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-5-6-13(17)12(8-10)14(18)16-7-3-2-4-11(16)9-15/h5-6,8,11,17H,2-4,7,9H2,1H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 312.21 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 80659376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).