N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine

C18H28BNO3 — CID 71113317

IUPACN-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
SMILESCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CCOCC1
InChIInChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)14-6-8-15(9-7-14)20(5)16-10-12-21-13-11-16/h6-9,16H,10-13H2,1-5H3
InChIKeyMVYXRVRQRSGXHU-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.60
Rot. Bonds3

About N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine

N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine (PubChem CID 71113317) has the molecular formula C18H28BNO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
PubChem CID71113317
Molecular FormulaC18H28BNO3
Molecular Weight317.24 g/mol
Exact Mass317.22
IUPAC NameN-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
SMILESCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CCOCC1
InChIInChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)14-6-8-15(9-7-14)20(5)16-10-12-21-13-11-16/h6-9,16H,10-13H2,1-5H3
InChIKeyMVYXRVRQRSGXHU-UHFFFAOYSA-N
XLogP2.60
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71113316
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
4,4,5,5-tetramethyl-2-[4-[2-(oxan-4-yl)ethenyl]phenyl]-1,3,2-dioxaborolane
CID 175552582
N-cyclohexyl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143516798
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine
CID 55189766
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
4,4,5,5-tetramethyl-2-[4-(oxan-4-ylidenemethyl)phenyl]-1,3,2-dioxaborolane
CID 166487337
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 140744470
1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one
CID 164578962
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The IUPAC name of N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine (CID 71113317) is N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine.
What is the SMILES notation for N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The canonical SMILES for N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine is CN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C1CCOCC1.
What is the InChIKey of N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The InChIKey is MVYXRVRQRSGXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3/c1-17(2)18(3,4)23-19(22-17)14-6-8-15(9-7-14)20(5)16-10-12-21-13-11-16/h6-9,16H,10-13H2,1-5H3.
What are the key properties of N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine has a molecular weight of 317.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine is sourced from PubChem (CID 71113317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).