2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol

C16H24BrNO — CID 117025606

IUPAC2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
SMILESCc1cc(Br)ccc1N1CCC(C)(C)C(CCO)C1
InChIInChI=1S/C16H24BrNO/c1-12-10-14(17)4-5-15(12)18-8-7-16(2,3)13(11-18)6-9-19/h4-5,10,13,19H,6-9,11H2,1-3H3
InChIKeyHDXPVSHOKRGQBQ-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.99
Rot. Bonds3

About 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol

2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol (PubChem CID 117025606) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
PubChem CID117025606
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
SMILESCc1cc(Br)ccc1N1CCC(C)(C)C(CCO)C1
InChIInChI=1S/C16H24BrNO/c1-12-10-14(17)4-5-15(12)18-8-7-16(2,3)13(11-18)6-9-19/h4-5,10,13,19H,6-9,11H2,1-3H3
InChIKeyHDXPVSHOKRGQBQ-UHFFFAOYSA-N
XLogP3.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol (CID 117025606) is 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol is Cc1cc(Br)ccc1N1CCC(C)(C)C(CCO)C1.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol?
The InChIKey is HDXPVSHOKRGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12-10-14(17)4-5-15(12)18-8-7-16(2,3)13(11-18)6-9-19/h4-5,10,13,19H,6-9,11H2,1-3H3.
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol?
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol has a molecular weight of 326.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol is sourced from PubChem (CID 117025606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).