3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol

C13H19BrN2O — CID 80673903

IUPAC3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCN(CCBr)CC2)c1
InChIInChI=1S/C13H19BrN2O/c14-4-5-15-6-8-16(9-7-15)11-12-2-1-3-13(17)10-12/h1-3,10,17H,4-9,11H2
InChIKeyODZBATFEVQXROA-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.90
Rot. Bonds4

About 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol

3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol (PubChem CID 80673903) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
PubChem CID80673903
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCN(CCBr)CC2)c1
InChIInChI=1S/C13H19BrN2O/c14-4-5-15-6-8-16(9-7-15)11-12-2-1-3-13(17)10-12/h1-3,10,17H,4-9,11H2
InChIKeyODZBATFEVQXROA-UHFFFAOYSA-N
XLogP1.90
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 71866270
1-cyclopropyl-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 75396630
3-[[4-(2-bromoethoxy)piperidin-1-yl]methyl]phenol
CID 82701584
3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 166193246
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914618
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol (CID 80673903) is 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol is Oc1cccc(CN2CCN(CCBr)CC2)c1.
What is the InChIKey of 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is ODZBATFEVQXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-4-5-15-6-8-16(9-7-15)11-12-2-1-3-13(17)10-12/h1-3,10,17H,4-9,11H2.
What are the key properties of 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol?
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 299.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 80673903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).