1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol

C21H27BrN2O2 — CID 3521559

IUPAC1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol
SMILESOC(CNC1CCN(Cc2ccccc2)CC1)COc1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O2/c22-18-6-8-21(9-7-18)26-16-20(25)14-23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19-20,23,25H,10-16H2
InChIKeyDQDXZCWFGADPGR-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.44
Rot. Bonds8

About 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol

1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol (PubChem CID 3521559) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol
PubChem CID3521559
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol
SMILESOC(CNC1CCN(Cc2ccccc2)CC1)COc1ccc(Br)cc1
InChIInChI=1S/C21H27BrN2O2/c22-18-6-8-21(9-7-18)26-16-20(25)14-23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19-20,23,25H,10-16H2
InChIKeyDQDXZCWFGADPGR-UHFFFAOYSA-N
XLogP3.44
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol?
The IUPAC name of 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol (CID 3521559) is 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol.
What is the SMILES notation for 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol?
The canonical SMILES for 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol is OC(CNC1CCN(Cc2ccccc2)CC1)COc1ccc(Br)cc1.
What is the InChIKey of 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol?
The InChIKey is DQDXZCWFGADPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c22-18-6-8-21(9-7-18)26-16-20(25)14-23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19-20,23,25H,10-16H2.
What are the key properties of 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol?
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol has a molecular weight of 419.36 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpiperidin-4-yl)amino]-3-(4-bromophenoxy)propan-2-ol is sourced from PubChem (CID 3521559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).