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

C14H18BrNO3 — CID 80659061

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CBr)c(O)c1
InChIInChI=1S/C14H18BrNO3/c1-19-11-5-6-12(13(17)8-11)14(18)16-7-3-2-4-10(16)9-15/h5-6,8,10,17H,2-4,7,9H2,1H3
InChIKeyQUHWPEFAZOCZNA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.79
Rot. Bonds3

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

[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone (PubChem CID 80659061) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
PubChem CID80659061
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CBr)c(O)c1
InChIInChI=1S/C14H18BrNO3/c1-19-11-5-6-12(13(17)8-11)14(18)16-7-3-2-4-10(16)9-15/h5-6,8,10,17H,2-4,7,9H2,1H3
InChIKeyQUHWPEFAZOCZNA-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-2-yl]acetic acid
CID 103628823
(2-bromo-5-methoxyphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639253
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone (CID 80659061) is [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCC2CBr)c(O)c1.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is QUHWPEFAZOCZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-19-11-5-6-12(13(17)8-11)14(18)16-7-3-2-4-10(16)9-15/h5-6,8,10,17H,2-4,7,9H2,1H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 80659061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).