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

C14H18ClNO2 — CID 82830458

IUPAC[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1CCCCC1CCl
InChIInChI=1S/C14H18ClNO2/c1-10-12(6-4-7-13(10)17)14(18)16-8-3-2-5-11(16)9-15/h4,6-7,11,17H,2-3,5,8-9H2,1H3
InChIKeyQKMGIVGMLYPQSX-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.93
Rot. Bonds2

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

[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone (PubChem CID 82830458) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
PubChem CID82830458
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
SMILESCc1c(O)cccc1C(=O)N1CCCCC1CCl
InChIInChI=1S/C14H18ClNO2/c1-10-12(6-4-7-13(10)17)14(18)16-8-3-2-5-11(16)9-15/h4,6-7,11,17H,2-3,5,8-9H2,1H3
InChIKeyQKMGIVGMLYPQSX-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.93
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-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[2-(chloromethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63395526
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
(3-hydroxy-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 82828961
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
CID 107725782
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone (CID 82830458) is [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone is Cc1c(O)cccc1C(=O)N1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
The InChIKey is QKMGIVGMLYPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-12(6-4-7-13(10)17)14(18)16-8-3-2-5-11(16)9-15/h4,6-7,11,17H,2-3,5,8-9H2,1H3.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone has a molecular weight of 267.76 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone is sourced from PubChem (CID 82830458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).