1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol

C16H24BrNO — CID 63158863

IUPAC1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol
SMILESCCC1(C)CCN(c2ccc(C(C)O)cc2Br)CC1
InChIInChI=1S/C16H24BrNO/c1-4-16(3)7-9-18(10-8-16)15-6-5-13(12(2)19)11-14(15)17/h5-6,11-12,19H,4,7-10H2,1-3H3
InChIKeyVAOPZEUESHHMBK-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.52
Rot. Bonds3

About 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol

1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol (PubChem CID 63158863) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol
PubChem CID63158863
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol
SMILESCCC1(C)CCN(c2ccc(C(C)O)cc2Br)CC1
InChIInChI=1S/C16H24BrNO/c1-4-16(3)7-9-18(10-8-16)15-6-5-13(12(2)19)11-14(15)17/h5-6,11-12,19H,4,7-10H2,1-3H3
InChIKeyVAOPZEUESHHMBK-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol (CID 63158863) is 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol is CCC1(C)CCN(c2ccc(C(C)O)cc2Br)CC1.
What is the InChIKey of 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol?
The InChIKey is VAOPZEUESHHMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-4-16(3)7-9-18(10-8-16)15-6-5-13(12(2)19)11-14(15)17/h5-6,11-12,19H,4,7-10H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol?
1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol has a molecular weight of 326.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol is sourced from PubChem (CID 63158863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).