N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine

C18H22BNO3 — CID 46739747

IUPACN-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
SMILESCC1(C)OB(c2ccc(/C=N/Cc3ccco3)cc2)OC1(C)C
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-9-7-14(8-10-15)12-20-13-16-6-5-11-21-16/h5-12H,13H2,1-4H3/b20-12+
InChIKeyIIAOBOBJQMILAT-UDWIEESQSA-N
MW311.19 g/mol
LogP3.20
Rot. Bonds4

About N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine

N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine (PubChem CID 46739747) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
PubChem CID46739747
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC NameN-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
SMILESCC1(C)OB(c2ccc(/C=N/Cc3ccco3)cc2)OC1(C)C
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-9-7-14(8-10-15)12-20-13-16-6-5-11-21-16/h5-12H,13H2,1-4H3/b20-12+
InChIKeyIIAOBOBJQMILAT-UDWIEESQSA-N
XLogP3.20
TPSA43.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-{[(Furan-2-ylmethyl)amino]methylidene}-5-phenylcyclohexane-1,3-dione
CID 135447669
Phenol, 2-[[(2-furanylmethyl)imino]methyl]-
CID 362907
4-(4-Furfuryl)aminomethyl phenyl boronic acid pinacol ester
CID 71306492
4-(Furan-2-ylmethyliminomethyl)phenol
CID 1377258
2-{[(Furan-2-ylmethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135461654
N-(furan-2-ylmethyl)-1,1-diphenylmethanimine
CID 10753892
1-(furan-2-yl)-N-[(E)-phenylmethylidene]methanamine
CID 3397574
N-furfurylidenebenzylamine
CID 10241515
(e)-N-[(furan-2-yl)-methyl]-1-(4-methoxyphenyl)methanimine
CID 12630086
N-(furan-2-ylmethylidene)benzamide
CID 102256590
1-[4-[(3-fluorophenyl)methoxy]phenyl]-N-(furan-2-ylmethyl)methanimine
CID 23343866
1-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(furan-2-ylmethyl)methanimine
CID 23343890

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
The IUPAC name of N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine (CID 46739747) is N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine is CC1(C)OB(c2ccc(/C=N/Cc3ccco3)cc2)OC1(C)C.
What is the InChIKey of N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
The InChIKey is IIAOBOBJQMILAT-UDWIEESQSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-9-7-14(8-10-15)12-20-13-16-6-5-11-21-16/h5-12H,13H2,1-4H3/b20-12+.
What are the key properties of N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine?
N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine has a molecular weight of 311.19 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine is sourced from PubChem (CID 46739747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).