1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol

C14H21BrN2O — CID 63609764

IUPAC1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCN(C)C(C)C2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-10-9-17(7-6-16(10)3)14-5-4-12(11(2)18)8-13(14)15/h4-5,8,10-11,18H,6-7,9H2,1-3H3
InChIKeyXCOIWSIHFJDEBJ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.64
Rot. Bonds2

About 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol

1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol (PubChem CID 63609764) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
PubChem CID63609764
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
SMILESCC(O)c1ccc(N2CCN(C)C(C)C2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-10-9-17(7-6-16(10)3)14-5-4-12(11(2)18)8-13(14)15/h4-5,8,10-11,18H,6-7,9H2,1-3H3
InChIKeyXCOIWSIHFJDEBJ-UHFFFAOYSA-N
XLogP2.64
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[3-bromo-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]ethanol
CID 55216775
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941089
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 112626299
(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 104921365
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide
CID 114082228
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196774
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol (CID 63609764) is 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol is CC(O)c1ccc(N2CCN(C)C(C)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol?
The InChIKey is XCOIWSIHFJDEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10-9-17(7-6-16(10)3)14-5-4-12(11(2)18)8-13(14)15/h4-5,8,10-11,18H,6-7,9H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol?
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol has a molecular weight of 313.24 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol is sourced from PubChem (CID 63609764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).