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

C15H20BrNO2 — CID 106839238

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)Br)CC2)c(O)c1
InChIInChI=1S/C15H20BrNO2/c1-10-3-4-13(14(18)9-10)15(19)17-7-5-12(6-8-17)11(2)16/h3-4,9,11-12,18H,5-8H2,1-2H3
InChIKeyBKPDDJMBIZMYQV-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.34
Rot. Bonds2

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

[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (PubChem CID 106839238) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
PubChem CID106839238
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)Br)CC2)c(O)c1
InChIInChI=1S/C15H20BrNO2/c1-10-3-4-13(14(18)9-10)15(19)17-7-5-12(6-8-17)11(2)16/h3-4,9,11-12,18H,5-8H2,1-2H3
InChIKeyBKPDDJMBIZMYQV-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.34
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-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 106839172
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691311
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
(2-hydroxy-4-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711808
[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 106839331
[4-(cyclopropylmethyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 61062640
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 79039969
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 82701691
[4-(1-bromoethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966411
[5-methyl-2-(methylamino)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103502265

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (CID 106839238) is [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(C(C)Br)CC2)c(O)c1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The InChIKey is BKPDDJMBIZMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-3-4-13(14(18)9-10)15(19)17-7-5-12(6-8-17)11(2)16/h3-4,9,11-12,18H,5-8H2,1-2H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone has a molecular weight of 326.23 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 106839238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).