dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane

C17H23BO — CID 158698082

IUPACdimethyl-[3-(2-phenylethoxy)phenyl]borane;methane
SMILESC.CB(C)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C16H19BO.CH4/c1-17(2)15-9-6-10-16(13-15)18-12-11-14-7-4-3-5-8-14;/h3-10,13H,11-12H2,1-2H3;1H4
InChIKeyIHERZDYRNXAWET-UHFFFAOYSA-N
MW254.18 g/mol
LogP3.91
Rot. Bonds5

About dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane

dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane (PubChem CID 158698082) has the molecular formula C17H23BO and a molecular weight of 254.18 g/mol. Its IUPAC name is dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane.

Molecular Properties

Compound Namedimethyl-[3-(2-phenylethoxy)phenyl]borane;methane
PubChem CID158698082
Molecular FormulaC17H23BO
Molecular Weight254.18 g/mol
Exact Mass254.18
IUPAC Namedimethyl-[3-(2-phenylethoxy)phenyl]borane;methane
SMILESC.CB(C)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C16H19BO.CH4/c1-17(2)15-9-6-10-16(13-15)18-12-11-14-7-4-3-5-8-14;/h3-10,13H,11-12H2,1-2H3;1H4
InChIKeyIHERZDYRNXAWET-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-(3-phenylpropoxy)phenyl]borane;methane
CID 159529866
dimethyl-[4-(4-phenylbutoxy)phenyl]borane;methane
CID 158958715
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669
2-[3-(2-phenylethoxy)phenoxy]ethylhydrazine
CID 170002736
[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid
CID 60893229
N-[[3-(2-phenylethoxy)phenyl]methyl]propan-2-amine
CID 39368943
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
dimethyl-[4-(2-phenoxyethoxy)phenyl]borane
CID 58429994
2-[2-(3-benzylphenoxy)ethyl]naphthalene
CID 141063921
3-(2-phenylethoxy)benzamide
CID 17135006
1-[(1Z)-3-methylbuta-1,3-dienyl]-3-(2-phenylethoxy)benzene
CID 143268091
3-chloro-2,6-bis(2-phenylethoxy)naphthalene
CID 121473068

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane?
The IUPAC name of dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane (CID 158698082) is dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane.
What is the SMILES notation for dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane?
The canonical SMILES for dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane is C.CB(C)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane?
The InChIKey is IHERZDYRNXAWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO.CH4/c1-17(2)15-9-6-10-16(13-15)18-12-11-14-7-4-3-5-8-14;/h3-10,13H,11-12H2,1-2H3;1H4.
What are the key properties of dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane?
dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane has a molecular weight of 254.18 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane is sourced from PubChem (CID 158698082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).