[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

C14H18ClNO2 — CID 63397948

IUPAC[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCl)CC2)cc1O
InChIInChI=1S/C14H18ClNO2/c1-10-2-3-12(8-13(10)17)14(18)16-6-4-11(9-15)5-7-16/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyOCMJQPFDYLEZSW-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.79
Rot. Bonds2

About [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (PubChem CID 63397948) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
PubChem CID63397948
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(CCl)CC2)cc1O
InChIInChI=1S/C14H18ClNO2/c1-10-2-3-12(8-13(10)17)14(18)16-6-4-11(9-15)5-7-16/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyOCMJQPFDYLEZSW-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 114802115
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 82701331
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 67170194
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
[4-(chloromethyl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63397891

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (CID 63397948) is [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(CCl)CC2)cc1O.
What is the InChIKey of [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The InChIKey is OCMJQPFDYLEZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-2-3-12(8-13(10)17)14(18)16-6-4-11(9-15)5-7-16/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone has a molecular weight of 267.76 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 63397948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).