1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride

C21H27BrClNO2 — CID 2930452

IUPAC1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(Br)cc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26BrNO2.ClH/c22-19-6-8-21(9-7-19)25-16-20(24)15-23-12-10-18(11-13-23)14-17-4-2-1-3-5-17;/h1-9,18,20,24H,10-16H2;1H
InChIKeyFBZMDRSYKWLOCN-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.57
Rot. Bonds7

About 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride

1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride (PubChem CID 2930452) has the molecular formula C21H27BrClNO2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride
PubChem CID2930452
Molecular FormulaC21H27BrClNO2
Molecular Weight440.81 g/mol
Exact Mass439.09
IUPAC Name1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(Br)cc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26BrNO2.ClH/c22-19-6-8-21(9-7-19)25-16-20(24)15-23-12-10-18(11-13-23)14-17-4-2-1-3-5-17;/h1-9,18,20,24H,10-16H2;1H
InChIKeyFBZMDRSYKWLOCN-UHFFFAOYSA-N
XLogP4.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride (CID 2930452) is 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride is Cl.OC(COc1ccc(Br)cc1)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride?
The InChIKey is FBZMDRSYKWLOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2.ClH/c22-19-6-8-21(9-7-19)25-16-20(24)15-23-12-10-18(11-13-23)14-17-4-2-1-3-5-17;/h1-9,18,20,24H,10-16H2;1H.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride?
1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride has a molecular weight of 440.81 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-(4-bromophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2930452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).