[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

C15H20BrNO3 — CID 82701331

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(OCCBr)CC2)cc1O
InChIInChI=1S/C15H20BrNO3/c1-11-2-3-12(10-14(11)18)15(19)17-7-4-13(5-8-17)20-9-6-16/h2-3,10,13,18H,4-9H2,1H3
InChIKeyHJLRMAMDNOIYHM-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.72
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (PubChem CID 82701331) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
PubChem CID82701331
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(OCCBr)CC2)cc1O
InChIInChI=1S/C15H20BrNO3/c1-11-2-3-12(10-14(11)18)15(19)17-7-4-13(5-8-17)20-9-6-16/h2-3,10,13,18H,4-9H2,1H3
InChIKeyHJLRMAMDNOIYHM-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.72
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

(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 82701843
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 82688043
[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 91836669
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 67170194
[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672782
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684
[4-(2-bromoethoxy)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 82702067
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119662913
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone (CID 82701331) is [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(OCCBr)CC2)cc1O.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The InChIKey is HJLRMAMDNOIYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11-2-3-12(10-14(11)18)15(19)17-7-4-13(5-8-17)20-9-6-16/h2-3,10,13,18H,4-9H2,1H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone has a molecular weight of 342.23 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 82701331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).