4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol

C14H20BrNO — CID 82983101

IUPAC4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol
SMILESCC1CCC(C)N(Cc2cc(Br)ccc2O)C1
InChIInChI=1S/C14H20BrNO/c1-10-3-4-11(2)16(8-10)9-12-7-13(15)5-6-14(12)17/h5-7,10-11,17H,3-4,8-9H2,1-2H3
InChIKeySKOHNQWJADYYCS-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.78
Rot. Bonds2

About 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol

4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol (PubChem CID 82983101) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol
PubChem CID82983101
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol
SMILESCC1CCC(C)N(Cc2cc(Br)ccc2O)C1
InChIInChI=1S/C14H20BrNO/c1-10-3-4-11(2)16(8-10)9-12-7-13(15)5-6-14(12)17/h5-7,10-11,17H,3-4,8-9H2,1-2H3
InChIKeySKOHNQWJADYYCS-UHFFFAOYSA-N
XLogP3.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol (CID 82983101) is 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol is CC1CCC(C)N(Cc2cc(Br)ccc2O)C1.
What is the InChIKey of 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol?
The InChIKey is SKOHNQWJADYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-3-4-11(2)16(8-10)9-12-7-13(15)5-6-14(12)17/h5-7,10-11,17H,3-4,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol?
4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,5-dimethylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 82983101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).