2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile

C17H23BN2O3 — CID 170806767

IUPAC2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile
SMILESCOc1cccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c1C#N
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13(10-19)9-12-7-6-8-15(21-5)14(12)11-20/h6-9H,10,19H2,1-5H3
InChIKeyIEDDAKWFOULXSE-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.54
Rot. Bonds4

About 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile

2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile (PubChem CID 170806767) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile
PubChem CID170806767
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile
SMILESCOc1cccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c1C#N
InChIInChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13(10-19)9-12-7-6-8-15(21-5)14(12)11-20/h6-9H,10,19H2,1-5H3
InChIKeyIEDDAKWFOULXSE-UHFFFAOYSA-N
XLogP2.54
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
2-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170803047
3-(2-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806258
3-(2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806610
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4,5-dimethoxybenzaldehyde
CID 170807093
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-[2-(dimethoxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806824
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzaldehyde
CID 170806599
4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170806307
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
CID 170806934
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyaniline
CID 170806433

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile?
The IUPAC name of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile (CID 170806767) is 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile.
What is the SMILES notation for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile?
The canonical SMILES for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile is COc1cccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)c1C#N.
What is the InChIKey of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile?
The InChIKey is IEDDAKWFOULXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)13(10-19)9-12-7-6-8-15(21-5)14(12)11-20/h6-9H,10,19H2,1-5H3.
What are the key properties of 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile?
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile has a molecular weight of 314.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile is sourced from PubChem (CID 170806767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).