(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C19H26BNO2 — CID 102079733

IUPAC(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESC#CCN(C/C=C/B1OC(C)(C)C(C)(C)O1)Cc1ccccc1
InChIInChI=1S/C19H26BNO2/c1-6-14-21(16-17-11-8-7-9-12-17)15-10-13-20-22-18(2,3)19(4,5)23-20/h1,7-13H,14-16H2,2-5H3/b13-10+
InChIKeyOKUGXJVZHWWPET-JLHYYAGUSA-N
MW311.23 g/mol
LogP3.31
Rot. Bonds6

About (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 102079733) has the molecular formula C19H26BNO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID102079733
Molecular FormulaC19H26BNO2
Molecular Weight311.23 g/mol
Exact Mass311.21
IUPAC Name(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESC#CCN(C/C=C/B1OC(C)(C)C(C)(C)O1)Cc1ccccc1
InChIInChI=1S/C19H26BNO2/c1-6-14-21(16-17-11-8-7-9-12-17)15-10-13-20-22-18(2,3)19(4,5)23-20/h1,7-13H,14-16H2,2-5H3/b13-10+
InChIKeyOKUGXJVZHWWPET-JLHYYAGUSA-N
XLogP3.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 102079733) is (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is C#CCN(C/C=C/B1OC(C)(C)C(C)(C)O1)Cc1ccccc1.
What is the InChIKey of (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is OKUGXJVZHWWPET-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H26BNO2/c1-6-14-21(16-17-11-8-7-9-12-17)15-10-13-20-22-18(2,3)19(4,5)23-20/h1,7-13H,14-16H2,2-5H3/b13-10+.
What are the key properties of (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 311.23 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 102079733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).