[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

C13H16ClNO2 — CID 2794604

IUPAC[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cccc(CCl)c1)N1CCC(O)CC1
InChIInChI=1S/C13H16ClNO2/c14-9-10-2-1-3-11(8-10)13(17)15-6-4-12(16)5-7-15/h1-3,8,12,16H,4-7,9H2
InChIKeyMGCRYFYAEIEBBF-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.02
Rot. Bonds2

About [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 2794604) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID2794604
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cccc(CCl)c1)N1CCC(O)CC1
InChIInChI=1S/C13H16ClNO2/c14-9-10-2-1-3-11(8-10)13(17)15-6-4-12(16)5-7-15/h1-3,8,12,16H,4-7,9H2
InChIKeyMGCRYFYAEIEBBF-UHFFFAOYSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.02
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

1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 60950033
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886997
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]propanenitrile
CID 115347859
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218306

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 2794604) is [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1cccc(CCl)c1)N1CCC(O)CC1.
What is the InChIKey of [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is MGCRYFYAEIEBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-9-10-2-1-3-11(8-10)13(17)15-6-4-12(16)5-7-15/h1-3,8,12,16H,4-7,9H2.
What are the key properties of [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 253.73 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 2794604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).