4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C14H20BN3O2 — CID 75486403

IUPAC4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCN(N)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)12-8-11(18(5)17)7-6-10(12)9-16/h6-8H,17H2,1-5H3
InChIKeyXPPNIEGOERPHPU-UHFFFAOYSA-N
MW273.14 g/mol
LogP1.17
Rot. Bonds2

About 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 75486403) has the molecular formula C14H20BN3O2 and a molecular weight of 273.14 g/mol. Its IUPAC name is 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID75486403
Molecular FormulaC14H20BN3O2
Molecular Weight273.14 g/mol
Exact Mass273.16
IUPAC Name4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCN(N)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)12-8-11(18(5)17)7-6-10(12)9-16/h6-8H,17H2,1-5H3
InChIKeyXPPNIEGOERPHPU-UHFFFAOYSA-N
XLogP1.17
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile 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

4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426396
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
2-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75487393
4-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170773826
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
CID 46191824
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
5-chloro-4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172644796
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 134128653
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 75486403) is 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CN(N)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is XPPNIEGOERPHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O2/c1-13(2)14(3,4)20-15(19-13)12-8-11(18(5)17)7-6-10(12)9-16/h6-8H,17H2,1-5H3.
What are the key properties of 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 273.14 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(methyl)amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 75486403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).