[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane

C20H27BO — CID 67978602

IUPAC[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane
SMILESCB(C)c1cccc(COc2ccc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C20H27BO/c1-15-12-17(20(2,3)4)10-11-19(15)22-14-16-8-7-9-18(13-16)21(5)6/h7-13H,14H2,1-6H3
InChIKeyBOAQCUBYBDUBGE-UHFFFAOYSA-N
MW294.25 g/mol
LogP4.83
Rot. Bonds4

About [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane

[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane (PubChem CID 67978602) has the molecular formula C20H27BO and a molecular weight of 294.25 g/mol. Its IUPAC name is [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane.

Molecular Properties

Compound Name[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane
PubChem CID67978602
Molecular FormulaC20H27BO
Molecular Weight294.25 g/mol
Exact Mass294.22
IUPAC Name[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane
SMILESCB(C)c1cccc(COc2ccc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C20H27BO/c1-15-12-17(20(2,3)4)10-11-19(15)22-14-16-8-7-9-18(13-16)21(5)6/h7-13H,14H2,1-6H3
InChIKeyBOAQCUBYBDUBGE-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 54.83
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

4-[(4-tert-butyl-2-methylphenoxy)methyl]benzonitrile
CID 43237648
[6-[(4-tert-butyl-2-methylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 79232587
1-tert-butyl-4-[(2-methylphenoxy)methyl]benzene
CID 59416571
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene
CID 167623827
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine
CID 80656918
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
4-tert-butyl-2-phenylmethoxyphenol
CID 18795860

Frequently Asked Questions

What is the IUPAC name of [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane?
The IUPAC name of [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane (CID 67978602) is [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane.
What is the SMILES notation for [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane?
The canonical SMILES for [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane is CB(C)c1cccc(COc2ccc(C(C)(C)C)cc2C)c1.
What is the InChIKey of [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane?
The InChIKey is BOAQCUBYBDUBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO/c1-15-12-17(20(2,3)4)10-11-19(15)22-14-16-8-7-9-18(13-16)21(5)6/h7-13H,14H2,1-6H3.
What are the key properties of [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane?
[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane has a molecular weight of 294.25 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane is sourced from PubChem (CID 67978602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).