(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol

C15H23BrN2O2 — CID 102949111

IUPAC(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C15H23BrN2O2/c1-12(19)14-4-3-13(16)11-15(14)20-10-9-18-7-5-17(2)6-8-18/h3-4,11-12,19H,5-10H2,1-2H3/t12-/m0/s1
InChIKeyKOBYQDGMGYJUBU-LBPRGKRZSA-N
MW343.26 g/mol
LogP2.13
Rot. Bonds5

About (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol

(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol (PubChem CID 102949111) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.26 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
PubChem CID102949111
Molecular FormulaC15H23BrN2O2
Molecular Weight343.26 g/mol
Exact Mass342.09
IUPAC Name(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C15H23BrN2O2/c1-12(19)14-4-3-13(16)11-15(14)20-10-9-18-7-5-17(2)6-8-18/h3-4,11-12,19H,5-10H2,1-2H3/t12-/m0/s1
InChIKeyKOBYQDGMGYJUBU-LBPRGKRZSA-N
XLogP2.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102948295
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1S)-1-[4-bromo-2-(2-cyclopropylethoxy)phenyl]ethanol
CID 102949240
(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 102948973
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696
1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
(1R)-1-[4-bromo-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 102948620
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
(1R)-1-[4-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 102948559

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol (CID 102949111) is (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol is C[C@H](O)c1ccc(Br)cc1OCCN1CCN(C)CC1.
What is the InChIKey of (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol?
The InChIKey is KOBYQDGMGYJUBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-12(19)14-4-3-13(16)11-15(14)20-10-9-18-7-5-17(2)6-8-18/h3-4,11-12,19H,5-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol?
(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol has a molecular weight of 343.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol is sourced from PubChem (CID 102949111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).