4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline

C14H22BNO — CID 151120676

IUPAC4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline
SMILESCc1ccc(N)cc1B1CC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO/c1-10-6-7-11(16)8-12(10)15-9-13(2,3)14(4,5)17-15/h6-8H,9,16H2,1-5H3
InChIKeyMSCRDUWFZLEVER-UHFFFAOYSA-N
MW231.15 g/mol
LogP2.61
Rot. Bonds1

About 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline

4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline (PubChem CID 151120676) has the molecular formula C14H22BNO and a molecular weight of 231.15 g/mol. Its IUPAC name is 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline
PubChem CID151120676
Molecular FormulaC14H22BNO
Molecular Weight231.15 g/mol
Exact Mass231.18
IUPAC Name4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline
SMILESCc1ccc(N)cc1B1CC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO/c1-10-6-7-11(16)8-12(10)15-9-13(2,3)14(4,5)17-15/h6-8H,9,16H2,1-5H3
InChIKeyMSCRDUWFZLEVER-UHFFFAOYSA-N
XLogP2.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline?
The IUPAC name of 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline (CID 151120676) is 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline.
What is the SMILES notation for 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline?
The canonical SMILES for 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline is Cc1ccc(N)cc1B1CC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline?
The InChIKey is MSCRDUWFZLEVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO/c1-10-6-7-11(16)8-12(10)15-9-13(2,3)14(4,5)17-15/h6-8H,9,16H2,1-5H3.
What are the key properties of 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline?
4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline has a molecular weight of 231.15 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4,4,5,5-tetramethyloxaborolan-2-yl)aniline is sourced from PubChem (CID 151120676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).