N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C17H28BNO2 — CID 75176003

IUPACN-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)C
InChIInChI=1S/C17H28BNO2/c1-8-19(13(2)3)15-11-9-14(10-12-15)18-20-16(4,5)17(6,7)21-18/h9-13H,8H2,1-7H3
InChIKeySEHOATOILCJMAG-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.22
Rot. Bonds4

About N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 75176003) has the molecular formula C17H28BNO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID75176003
Molecular FormulaC17H28BNO2
Molecular Weight289.23 g/mol
Exact Mass289.22
IUPAC NameN-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)C
InChIInChI=1S/C17H28BNO2/c1-8-19(13(2)3)15-11-9-14(10-12-15)18-20-16(4,5)17(6,7)21-18/h9-13H,8H2,1-7H3
InChIKeySEHOATOILCJMAG-UHFFFAOYSA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 75176003) is N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(C)C.
What is the InChIKey of N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is SEHOATOILCJMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO2/c1-8-19(13(2)3)15-11-9-14(10-12-15)18-20-16(4,5)17(6,7)21-18/h9-13H,8H2,1-7H3.
What are the key properties of N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 289.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 75176003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).