(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol

C13H19BrN2O — CID 78939151

IUPAC(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-10(17)11-3-4-13(12(14)9-11)16-7-5-15(2)6-8-16/h3-4,9-10,17H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyKVJWBKXAOJABHI-JTQLQIEISA-N
MW299.21 g/mol
LogP2.25
Rot. Bonds2

About (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol

(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol (PubChem CID 78939151) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
PubChem CID78939151
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-10(17)11-3-4-13(12(14)9-11)16-7-5-15(2)6-8-16/h3-4,9-10,17H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyKVJWBKXAOJABHI-JTQLQIEISA-N
XLogP2.25
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940984
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81103130
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764
(1S)-1-[4-(8-azaspiro[4.5]decan-8-yl)-3-bromophenyl]ethanol
CID 78941137

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol (CID 78939151) is (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol is C[C@H](O)c1ccc(N2CCN(C)CC2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The InChIKey is KVJWBKXAOJABHI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10(17)11-3-4-13(12(14)9-11)16-7-5-15(2)6-8-16/h3-4,9-10,17H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol?
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol has a molecular weight of 299.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol is sourced from PubChem (CID 78939151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).