4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine

C19H31B2NO4 — CID 102198588

IUPAC4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
SMILESCc1ccc(N(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H31B2NO4/c1-14-10-12-15(13-11-14)22(20-23-16(2,3)17(4,5)24-20)21-25-18(6,7)19(8,9)26-21/h10-13H,1-9H3
InChIKeyXFLCQNGSXUEBPY-UHFFFAOYSA-N
MW359.08 g/mol
LogP3.98
Rot. Bonds3

About 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine

4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine (PubChem CID 102198588) has the molecular formula C19H31B2NO4 and a molecular weight of 359.08 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
PubChem CID102198588
Molecular FormulaC19H31B2NO4
Molecular Weight359.08 g/mol
Exact Mass359.24
IUPAC Name4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
SMILESCc1ccc(N(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H31B2NO4/c1-14-10-12-15(13-11-14)22(20-23-16(2,3)17(4,5)24-20)21-25-18(6,7)19(8,9)26-21/h10-13H,1-9H3
InChIKeyXFLCQNGSXUEBPY-UHFFFAOYSA-N
XLogP3.98
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.08
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
propane;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
CID 143993405
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
2,4-dimethyl-N,N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 59012512
1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
CID 158315130
N-ethyl-N-[[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylaniline
CID 113249517
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
N,N,N',N'-tetrakis(4-methylphenyl)ethane-1,2-diamine
CID 118073970
4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 177461570
2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101360250

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine?
The IUPAC name of 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine (CID 102198588) is 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine.
What is the SMILES notation for 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine?
The canonical SMILES for 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine is Cc1ccc(N(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine?
The InChIKey is XFLCQNGSXUEBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31B2NO4/c1-14-10-12-15(13-11-14)22(20-23-16(2,3)17(4,5)24-20)21-25-18(6,7)19(8,9)26-21/h10-13H,1-9H3.
What are the key properties of 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine?
4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine has a molecular weight of 359.08 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-N-(4-methylphenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine is sourced from PubChem (CID 102198588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).