(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate

C16H25BrN2O3 — CID 174928802

IUPAC(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
SMILESCC(C)(C)OC=O.OCc1cc(N2CCNCC2)ccc1Br
InChIInChI=1S/C11H15BrN2O.C5H10O2/c12-11-2-1-10(7-9(11)8-15)14-5-3-13-4-6-14;1-5(2,3)7-4-6/h1-2,7,13,15H,3-6,8H2;4H,1-3H3
InChIKeyNDKYZYAEGLJQGZ-UHFFFAOYSA-N
MW373.29 g/mol
LogP2.31
Rot. Bonds3

About (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate

(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate (PubChem CID 174928802) has the molecular formula C16H25BrN2O3 and a molecular weight of 373.29 g/mol. Its IUPAC name is (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate.

Molecular Properties

Compound Name(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
PubChem CID174928802
Molecular FormulaC16H25BrN2O3
Molecular Weight373.29 g/mol
Exact Mass372.10
IUPAC Name(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
SMILESCC(C)(C)OC=O.OCc1cc(N2CCNCC2)ccc1Br
InChIInChI=1S/C11H15BrN2O.C5H10O2/c12-11-2-1-10(7-9(11)8-15)14-5-3-13-4-6-14;1-5(2,3)7-4-6/h1-2,7,13,15H,3-6,8H2;4H,1-3H3
InChIKeyNDKYZYAEGLJQGZ-UHFFFAOYSA-N
XLogP2.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
tert-butyl formate;6-piperazin-1-yl-1H-indole
CID 175263131
tert-butyl formate;1-(3-iodophenyl)piperazine
CID 159699991
tert-butyl formate;2-methoxy-5-piperazin-1-ylaniline
CID 159836584
(2-methyl-5-piperazin-1-ylphenyl)methanol
CID 84779190
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
tert-butyl formate;3-ethyl-6-piperazin-1-yl-2H-indazole
CID 159945137
N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
CID 160949316
tert-butyl formate;1-(2-fluoronaphthalen-1-yl)piperazine
CID 158716075
tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
CID 158770552

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate?
The IUPAC name of (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate (CID 174928802) is (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate.
What is the SMILES notation for (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate?
The canonical SMILES for (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate is CC(C)(C)OC=O.OCc1cc(N2CCNCC2)ccc1Br.
What is the InChIKey of (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate?
The InChIKey is NDKYZYAEGLJQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O.C5H10O2/c12-11-2-1-10(7-9(11)8-15)14-5-3-13-4-6-14;1-5(2,3)7-4-6/h1-2,7,13,15H,3-6,8H2;4H,1-3H3.
What are the key properties of (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate?
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate has a molecular weight of 373.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate is sourced from PubChem (CID 174928802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).