4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol

C17H25BrN2O — CID 82959216

IUPAC4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C17H25BrN2O/c1-13(16-12-14(18)6-7-17(16)21)19-8-10-20(11-9-19)15-4-2-3-5-15/h6-7,12-13,15,21H,2-5,8-11H2,1H3
InChIKeyZGHNFETZYHVHET-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.78
Rot. Bonds3

About 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol

4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol (PubChem CID 82959216) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
PubChem CID82959216
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C17H25BrN2O/c1-13(16-12-14(18)6-7-17(16)21)19-8-10-20(11-9-19)15-4-2-3-5-15/h6-7,12-13,15,21H,2-5,8-11H2,1H3
InChIKeyZGHNFETZYHVHET-UHFFFAOYSA-N
XLogP3.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-2-[1-(4-ethoxypiperidin-1-yl)ethyl]phenol
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CID 104581979
4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol
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CID 82955447

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol (CID 82959216) is 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol is CC(c1cc(Br)ccc1O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol?
The InChIKey is ZGHNFETZYHVHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13(16-12-14(18)6-7-17(16)21)19-8-10-20(11-9-19)15-4-2-3-5-15/h6-7,12-13,15,21H,2-5,8-11H2,1H3.
What are the key properties of 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol?
4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol has a molecular weight of 353.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol is sourced from PubChem (CID 82959216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).