[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

C15H20BrNO2 — CID 80665148

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCCCC2CCBr)c1
InChIInChI=1S/C15H20BrNO2/c1-11-5-6-14(18)13(10-11)15(19)17-9-3-2-4-12(17)7-8-16/h5-6,10,12,18H,2-4,7-9H2,1H3
InChIKeyTVSHWGKMEAAHIO-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.48
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 80665148) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID80665148
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCCCC2CCBr)c1
InChIInChI=1S/C15H20BrNO2/c1-11-5-6-14(18)13(10-11)15(19)17-9-3-2-4-12(17)7-8-16/h5-6,10,12,18H,2-4,7-9H2,1H3
InChIKeyTVSHWGKMEAAHIO-UHFFFAOYSA-N
XLogP3.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.48
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-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714
[2-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186852
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 80665148) is [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CCCCC2CCBr)c1.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is TVSHWGKMEAAHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-5-6-14(18)13(10-11)15(19)17-9-3-2-4-12(17)7-8-16/h5-6,10,12,18H,2-4,7-9H2,1H3.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 326.23 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 80665148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).