2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

C17H26BNO4 — CID 170814328

IUPAC2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCNCC(=Cc1ccc(O)c(CO)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO4/c1-16(2)17(3,4)23-18(22-16)14(10-19-5)9-12-6-7-15(21)13(8-12)11-20/h6-9,19-21H,10-11H2,1-5H3
InChIKeyJWFGKSSUNRJFIJ-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.12
Rot. Bonds5

About 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (PubChem CID 170814328) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
PubChem CID170814328
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Name2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCNCC(=Cc1ccc(O)c(CO)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO4/c1-16(2)17(3,4)23-18(22-16)14(10-19-5)9-12-6-7-15(21)13(8-12)11-20/h6-9,19-21H,10-11H2,1-5H3
InChIKeyJWFGKSSUNRJFIJ-UHFFFAOYSA-N
XLogP2.12
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
CID 170814991
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
2-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170814415
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
N-methyl-3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813866
1-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]naphthalen-2-ol
CID 170815097
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
CID 170815138

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (CID 170814328) is 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is CNCC(=Cc1ccc(O)c(CO)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The InChIKey is JWFGKSSUNRJFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-16(2)17(3,4)23-18(22-16)14(10-19-5)9-12-6-7-15(21)13(8-12)11-20/h6-9,19-21H,10-11H2,1-5H3.
What are the key properties of 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol has a molecular weight of 319.21 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is sourced from PubChem (CID 170814328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).