(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol

C25H27BrN2O — CID 28746869

IUPAC(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
SMILESO[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H27BrN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/t24-/m1/s1
InChIKeyPCJGPMGDUSSPRY-XMMPIXPASA-N
MW451.41 g/mol
LogP4.89
Rot. Bonds6

About (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol

(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol (PubChem CID 28746869) has the molecular formula C25H27BrN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
PubChem CID28746869
Molecular FormulaC25H27BrN2O
Molecular Weight451.41 g/mol
Exact Mass450.13
IUPAC Name(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
SMILESO[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H27BrN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/t24-/m1/s1
InChIKeyPCJGPMGDUSSPRY-XMMPIXPASA-N
XLogP4.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
(2S)-1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610546
1-[(4-bromophenyl)-phenylmethyl]pyrrolidine
CID 53217465
(1R)-1-(4-bromophenyl)-2-(4-phenylpiperidin-1-yl)ethanol
CID 15048614
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
1-(4-bromophenyl)-2-(4-cyclopropylpiperazin-1-yl)ethanol
CID 110935931
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
2-(4-benzhydrylpiperazin-1-yl)-1-cyclohexa-1,5-dien-1-ylethanol
CID 58465527
1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanol
CID 2767002

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
The IUPAC name of (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol (CID 28746869) is (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol.
What is the SMILES notation for (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
The canonical SMILES for (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol is O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
The InChIKey is PCJGPMGDUSSPRY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27BrN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/t24-/m1/s1.
What are the key properties of (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol has a molecular weight of 451.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 28746869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).