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

C17H26BNO4 — CID 170814333

IUPAC5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCNCC(=Cc1ccc(OC)cc1O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO4/c1-16(2)17(3,4)23-18(22-16)13(11-19-5)9-12-7-8-14(21-6)10-15(12)20/h7-10,19-20H,11H2,1-6H3
InChIKeyYBQDSUVFBFIXME-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.63
Rot. Bonds5

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

5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (PubChem CID 170814333) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
PubChem CID170814333
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Name5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCNCC(=Cc1ccc(OC)cc1O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H26BNO4/c1-16(2)17(3,4)23-18(22-16)13(11-19-5)9-12-7-8-14(21-6)10-15(12)20/h7-10,19-20H,11H2,1-6H3
InChIKeyYBQDSUVFBFIXME-UHFFFAOYSA-N
XLogP2.63
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814750
3-(2-chloro-5-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814345
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
3-(4-bromo-2-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815440
4-hydroxy-5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170815009
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
2,5-dimethoxy-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170815244
N-[3-(2-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808063
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170808507
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxyaniline
CID 170806434
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-amine
CID 170814308

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The IUPAC name of 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (CID 170814333) is 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.
What is the SMILES notation for 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The canonical SMILES for 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is CNCC(=Cc1ccc(OC)cc1O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The InChIKey is YBQDSUVFBFIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-16(2)17(3,4)23-18(22-16)13(11-19-5)9-12-7-8-14(21-6)10-15(12)20/h7-10,19-20H,11H2,1-6H3.
What are the key properties of 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
5-methoxy-2-[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 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is sourced from PubChem (CID 170814333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).