N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

C14H25BN2O3 — CID 123901245

IUPACN'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(C=NC1CCCCO1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BN2O3/c1-13(2)14(3,4)20-15(19-13)11(9-16)10-17-12-7-5-6-8-18-12/h9-12,16H,5-8H2,1-4H3/b16-9+,17-10?
InChIKeyWOOXMXUYWVXPQO-JPJGHQFRSA-N
MW280.18 g/mol
LogP2.70
Rot. Bonds4

About N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (PubChem CID 123901245) has the molecular formula C14H25BN2O3 and a molecular weight of 280.18 g/mol. Its IUPAC name is N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.

Molecular Properties

Compound NameN'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
PubChem CID123901245
Molecular FormulaC14H25BN2O3
Molecular Weight280.18 g/mol
Exact Mass280.20
IUPAC NameN'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(C=NC1CCCCO1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BN2O3/c1-13(2)14(3,4)20-15(19-13)11(9-16)10-17-12-7-5-6-8-18-12/h9-12,16H,5-8H2,1-4H3/b16-9+,17-10?
InChIKeyWOOXMXUYWVXPQO-JPJGHQFRSA-N
XLogP2.70
TPSA63.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(oxetan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
CID 123893081
N'-pyridin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
CID 123533032
[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium
CID 147800048
oxolan-2-yldiazene
CID 15787091
2-[(2R)-2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138984256
N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
CID 155647290
4,4,5,5-tetramethyl-2-[(Z)-3-(oxan-2-yloxy)prop-2-enyl]-1,3,2-dioxaborolane
CID 13347667
(Z)-N-(oxan-2-yl)pent-3-en-2-imine
CID 123477461
4,4,5,5-tetramethyl-2-[(1R,6S,7S)-2-oxabicyclo[4.1.0]heptan-7-yl]-1,3,2-dioxaborolane
CID 164670545
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435
10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile
CID 176911819
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 124636438

Frequently Asked Questions

What is the IUPAC name of N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The IUPAC name of N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (CID 123901245) is N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.
What is the SMILES notation for N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The canonical SMILES for N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is [H]/N=C/C(C=NC1CCCCO1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The InChIKey is WOOXMXUYWVXPQO-JPJGHQFRSA-N. The full InChI is InChI=1S/C14H25BN2O3/c1-13(2)14(3,4)20-15(19-13)11(9-16)10-17-12-7-5-6-8-18-12/h9-12,16H,5-8H2,1-4H3/b16-9+,17-10?.
What are the key properties of N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine has a molecular weight of 280.18 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is sourced from PubChem (CID 123901245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).