4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H26BNO3 — CID 75486350

IUPAC4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)COc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO3/c1-11(2)10-19-14-8-7-12(18)9-13(14)17-20-15(3,4)16(5,6)21-17/h7-9,11H,10,18H2,1-6H3
InChIKeyFSNJARBPXLQDGX-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.60
Rot. Bonds4

About 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 75486350) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID75486350
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)COc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO3/c1-11(2)10-19-14-8-7-12(18)9-13(14)17-20-15(3,4)16(5,6)21-17/h7-9,11H,10,18H2,1-6H3
InChIKeyFSNJARBPXLQDGX-UHFFFAOYSA-N
XLogP2.60
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(2-methylpropoxy)aniline
CID 146676297
4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
CID 79661473
2-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890993
2-(2-methylpropoxy)-6-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140961356
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]aniline
CID 176801128
2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155817777
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
2-[2-(2-methoxyethoxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662747
4-amino-2-(2-methylpropoxy)benzonitrile
CID 122504415
2-[3-(2,5-diaminophenoxy)-2-methylpropoxy]benzene-1,4-diamine
CID 70541504
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155639850

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 75486350) is 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)COc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is FSNJARBPXLQDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-11(2)10-19-14-8-7-12(18)9-13(14)17-20-15(3,4)16(5,6)21-17/h7-9,11H,10,18H2,1-6H3.
What are the key properties of 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 291.20 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 75486350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).