1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride

C16H26BrClN2O3 — CID 15944991

IUPAC1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C16H25BrN2O3.ClH/c1-18-6-8-19(9-7-18)12-15(20)13-21-10-11-22-16-4-2-14(17)3-5-16;/h2-5,15,20H,6-13H2,1H3;1H
InChIKeyVQGYBIRSSAMHEX-UHFFFAOYSA-N
MW409.75 g/mol
LogP1.87
Rot. Bonds8

About 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride

1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 15944991) has the molecular formula C16H26BrClN2O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID15944991
Molecular FormulaC16H26BrClN2O3
Molecular Weight409.75 g/mol
Exact Mass408.08
IUPAC Name1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C16H25BrN2O3.ClH/c1-18-6-8-19(9-7-18)12-15(20)13-21-10-11-22-16-4-2-14(17)3-5-16;/h2-5,15,20H,6-13H2,1H3;1H
InChIKeyVQGYBIRSSAMHEX-UHFFFAOYSA-N
XLogP1.87
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 15944991) is 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride is CN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is VQGYBIRSSAMHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O3.ClH/c1-18-6-8-19(9-7-18)12-15(20)13-21-10-11-22-16-4-2-14(17)3-5-16;/h2-5,15,20H,6-13H2,1H3;1H.
What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 409.75 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 15944991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).