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

C15H24BNO2 — CID 66587807

IUPACN,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(N(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO2/c1-11-10-12(17(6)7)8-9-13(11)16-18-14(2,3)15(4,5)19-16/h8-10H,1-7H3
InChIKeyPNTRVGPVAQURRQ-UHFFFAOYSA-N
MW261.17 g/mol
LogP2.36
Rot. Bonds2

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

N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 66587807) has the molecular formula C15H24BNO2 and a molecular weight of 261.17 g/mol. Its IUPAC name is N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID66587807
Molecular FormulaC15H24BNO2
Molecular Weight261.17 g/mol
Exact Mass261.19
IUPAC NameN,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(N(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO2/c1-11-10-12(17(6)7)8-9-13(11)16-18-14(2,3)15(4,5)19-16/h8-10H,1-7H3
InChIKeyPNTRVGPVAQURRQ-UHFFFAOYSA-N
XLogP2.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 52.36
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,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 66587807) is N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1cc(N(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is PNTRVGPVAQURRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO2/c1-11-10-12(17(6)7)8-9-13(11)16-18-14(2,3)15(4,5)19-16/h8-10H,1-7H3.
What are the key properties of N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 261.17 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 66587807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).