4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol

C16H23BrN2O — CID 82979839

IUPAC4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)c(CN2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C16H23BrN2O/c17-16-6-5-15(20)11-13(16)12-18-7-9-19(10-8-18)14-3-1-2-4-14/h5-6,11,14,20H,1-4,7-10,12H2
InChIKeyVRXUYXFKLMHOQL-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.21
Rot. Bonds3

About 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol

4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol (PubChem CID 82979839) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
PubChem CID82979839
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
SMILESOc1ccc(Br)c(CN2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C16H23BrN2O/c17-16-6-5-15(20)11-13(16)12-18-7-9-19(10-8-18)14-3-1-2-4-14/h5-6,11,14,20H,1-4,7-10,12H2
InChIKeyVRXUYXFKLMHOQL-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

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Related Compounds

4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
CID 82957019
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982008
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
4-bromo-2-[(4-cyclohexylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 2886476
4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82980054
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-4-bromophenol
CID 120781772
[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone
CID 166247242
4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
CID 82979851
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol (CID 82979839) is 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol is Oc1ccc(Br)c(CN2CCN(C3CCCC3)CC2)c1.
What is the InChIKey of 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
The InChIKey is VRXUYXFKLMHOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-16-6-5-15(20)11-13(16)12-18-7-9-19(10-8-18)14-3-1-2-4-14/h5-6,11,14,20H,1-4,7-10,12H2.
What are the key properties of 4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol?
4-bromo-3-[(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-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82979839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).