4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C18H26BNO4 — CID 170814772

IUPAC4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCNCC(=Cc1cc(C)ccc1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO4/c1-12-7-8-15(16(21)22)13(9-12)10-14(11-20-6)19-23-17(2,3)18(4,5)24-19/h7-10,20H,11H2,1-6H3,(H,21,22)
InChIKeyYEATZFQCTSRCFQ-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.93
Rot. Bonds5

About 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170814772) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
PubChem CID170814772
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Name4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCNCC(=Cc1cc(C)ccc1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H26BNO4/c1-12-7-8-15(16(21)22)13(9-12)10-14(11-20-6)19-23-17(2,3)18(4,5)24-19/h7-10,20H,11H2,1-6H3,(H,21,22)
InChIKeyYEATZFQCTSRCFQ-UHFFFAOYSA-N
XLogP2.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-5-methylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814012
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
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
CID 170807058
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
tert-butyl N-[3-(2-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809125
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
CID 170803881
3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
2-methyl-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814206
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170814559

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170814772) is 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is CNCC(=Cc1cc(C)ccc1C(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is YEATZFQCTSRCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-12-7-8-15(16(21)22)13(9-12)10-14(11-20-6)19-23-17(2,3)18(4,5)24-19/h7-10,20H,11H2,1-6H3,(H,21,22).
What are the key properties of 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 331.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170814772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).