4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol

C17H20BNO2 — CID 59273428

IUPAC4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol
SMILESOc1ccc(B(OCC2CCCN2)c2ccccc2)cc1
InChIInChI=1S/C17H20BNO2/c20-17-10-8-15(9-11-17)18(14-5-2-1-3-6-14)21-13-16-7-4-12-19-16/h1-3,5-6,8-11,16,19-20H,4,7,12-13H2
InChIKeyUQKHOOQNTIFKCW-UHFFFAOYSA-N
MW281.16 g/mol
LogP1.27
Rot. Bonds5

About 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol

4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol (PubChem CID 59273428) has the molecular formula C17H20BNO2 and a molecular weight of 281.16 g/mol. Its IUPAC name is 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol.

Molecular Properties

Compound Name4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol
PubChem CID59273428
Molecular FormulaC17H20BNO2
Molecular Weight281.16 g/mol
Exact Mass281.16
IUPAC Name4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol
SMILESOc1ccc(B(OCC2CCCN2)c2ccccc2)cc1
InChIInChI=1S/C17H20BNO2/c20-17-10-8-15(9-11-17)18(14-5-2-1-3-6-14)21-13-16-7-4-12-19-16/h1-3,5-6,8-11,16,19-20H,4,7,12-13H2
InChIKeyUQKHOOQNTIFKCW-UHFFFAOYSA-N
XLogP1.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane
CID 101217839
pyrrolidin-2-ylmethoxy-[8-[pyrrolidin-2-ylmethoxy(thiophen-3-yl)boranyl]dibenzothiophen-2-yl]-thiophen-3-ylborane
CID 46175614
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
4-[5-(pyrrolidin-2-ylmethoxy)pyrimidin-2-yl]phenol
CID 136998970
1-phenyl-2-(pyrrolidin-2-ylmethoxy)ethanol
CID 106939448
4-(azetidin-2-ylmethoxy)phenol
CID 115070936
(2S)-2-[(2-phenylphenoxy)methyl]pyrrolidine
CID 28750068
CID 156776829
CID 156776829
[2-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]methanol
CID 102820156
(2R)-2-(naphthalen-2-yloxymethyl)piperidine
CID 26192553
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578
3-(aminomethyl)-4-(pyrrolidin-2-ylmethoxy)phenol
CID 123921405

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol?
The IUPAC name of 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol (CID 59273428) is 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol.
What is the SMILES notation for 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol?
The canonical SMILES for 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol is Oc1ccc(B(OCC2CCCN2)c2ccccc2)cc1.
What is the InChIKey of 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol?
The InChIKey is UQKHOOQNTIFKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2/c20-17-10-8-15(9-11-17)18(14-5-2-1-3-6-14)21-13-16-7-4-12-19-16/h1-3,5-6,8-11,16,19-20H,4,7,12-13H2.
What are the key properties of 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol?
4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol has a molecular weight of 281.16 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol is sourced from PubChem (CID 59273428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).