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

C18H24BNO3 — CID 71306492

IUPACN-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2ccc(CNCc3ccco3)cc2)OC1(C)C
InChIInChI=1S/C18H24BNO3/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/h5-11,20H,12-13H2,1-4H3
InChIKeyQPQNBJAKBHJWPK-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.87
Rot. Bonds5

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

N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 71306492) has the molecular formula C18H24BNO3 and a molecular weight of 313.21 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID71306492
Molecular FormulaC18H24BNO3
Molecular Weight313.21 g/mol
Exact Mass313.18
IUPAC NameN-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2ccc(CNCc3ccco3)cc2)OC1(C)C
InChIInChI=1S/C18H24BNO3/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/h5-11,20H,12-13H2,1-4H3
InChIKeyQPQNBJAKBHJWPK-UHFFFAOYSA-N
XLogP2.87
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]methanamine?
The IUPAC name of N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 71306492) is N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CC1(C)OB(c2ccc(CNCc3ccco3)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]methanamine?
The InChIKey is QPQNBJAKBHJWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO3/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/h5-11,20H,12-13H2,1-4H3.
What are the key properties of N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N-(furan-2-ylmethyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 313.21 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 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]methanamine is sourced from PubChem (CID 71306492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).