1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol

C20H25BrN2O2 — CID 2927515

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol
SMILESOC(COc1ccc(Br)cc1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25BrN2O2/c21-18-6-8-20(9-7-18)25-16-19(24)15-23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9,19,24H,10-16H2
InChIKeyMUUXBUYJUALOFH-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.01
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol

1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol (PubChem CID 2927515) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol
PubChem CID2927515
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol
SMILESOC(COc1ccc(Br)cc1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25BrN2O2/c21-18-6-8-20(9-7-18)25-16-19(24)15-23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9,19,24H,10-16H2
InChIKeyMUUXBUYJUALOFH-UHFFFAOYSA-N
XLogP3.01
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol (CID 2927515) is 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol is OC(COc1ccc(Br)cc1)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol?
The InChIKey is MUUXBUYJUALOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c21-18-6-8-20(9-7-18)25-16-19(24)15-23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9,19,24H,10-16H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol?
1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol has a molecular weight of 405.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenoxy)propan-2-ol is sourced from PubChem (CID 2927515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).