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

C16H23BrN2O — CID 773084

IUPAC4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C16H23BrN2O/c17-14-5-6-16(20)13(11-14)12-18-7-9-19(10-8-18)15-3-1-2-4-15/h5-6,11,15,20H,1-4,7-10,12H2
InChIKeyYULOTOQYRFNNBE-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.21
Rot. Bonds3

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

4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol (PubChem CID 773084) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
PubChem CID773084
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)cc1CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C16H23BrN2O/c17-14-5-6-16(20)13(11-14)12-18-7-9-19(10-8-18)15-3-1-2-4-15/h5-6,11,15,20H,1-4,7-10,12H2
InChIKeyYULOTOQYRFNNBE-UHFFFAOYSA-N
XLogP3.21
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.21
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

4-bromo-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 2886476
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46840100
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
4-bromo-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenol
CID 82981617
4-bromo-2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
CID 82980898
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol (CID 773084) is 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol is Oc1ccc(Br)cc1CN1CCN(C2CCCC2)CC1.
What is the InChIKey of 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
The InChIKey is YULOTOQYRFNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-14-5-6-16(20)13(11-14)12-18-7-9-19(10-8-18)15-3-1-2-4-15/h5-6,11,15,20H,1-4,7-10,12H2.
What are the key properties of 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol has a molecular weight of 339.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 773084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).