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

C14H18BrNO2 — CID 82830750

IUPAC[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c1-10-12(5-2-6-13(10)17)14(18)16-7-3-4-11(8-15)9-16/h2,5-6,11,17H,3-4,7-9H2,1H3
InChIKeyNIOHZWYCMSYHOU-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.95
Rot. Bonds2

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

[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone (PubChem CID 82830750) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
PubChem CID82830750
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNO2/c1-10-12(5-2-6-13(10)17)14(18)16-7-3-4-11(8-15)9-16/h2,5-6,11,17H,3-4,7-9H2,1H3
InChIKeyNIOHZWYCMSYHOU-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

[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
[3-(ethylamino)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82827096
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732597
1-(3-hydroxy-2-methylbenzoyl)piperidine-3-carbonitrile
CID 82829465
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
[3-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methylphenyl)methanone
CID 82890430
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135
(2-hydroxy-3-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403219

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone (CID 82830750) is [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone is Cc1c(O)cccc1C(=O)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
The InChIKey is NIOHZWYCMSYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-12(5-2-6-13(10)17)14(18)16-7-3-4-11(8-15)9-16/h2,5-6,11,17H,3-4,7-9H2,1H3.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-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 [3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone is sourced from PubChem (CID 82830750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).