1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol

C16H27BN2O3 — CID 171734939

IUPAC1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N
InChIInChI=1S/C16H27BN2O3/c1-14(2,20)10-19-13-8-7-11(9-12(13)18)17-21-15(3,4)16(5,6)22-17/h7-9,19-20H,10,18H2,1-6H3
InChIKeyWMVCVOCPUQGFFG-UHFFFAOYSA-N
MW306.22 g/mol
LogP1.75
Rot. Bonds4

About 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol

1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol (PubChem CID 171734939) has the molecular formula C16H27BN2O3 and a molecular weight of 306.22 g/mol. Its IUPAC name is 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
PubChem CID171734939
Molecular FormulaC16H27BN2O3
Molecular Weight306.22 g/mol
Exact Mass306.21
IUPAC Name1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N
InChIInChI=1S/C16H27BN2O3/c1-14(2,20)10-19-13-8-7-11(9-12(13)18)17-21-15(3,4)16(5,6)22-17/h7-9,19-20H,10,18H2,1-6H3
InChIKeyWMVCVOCPUQGFFG-UHFFFAOYSA-N
XLogP1.75
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol (CID 171734939) is 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol is CC(C)(O)CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N.
What is the InChIKey of 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
The InChIKey is WMVCVOCPUQGFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O3/c1-14(2,20)10-19-13-8-7-11(9-12(13)18)17-21-15(3,4)16(5,6)22-17/h7-9,19-20H,10,18H2,1-6H3.
What are the key properties of 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol has a molecular weight of 306.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 171734939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).