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

C21H33B2NO4 — CID 22737465

IUPAC(E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESC#CCN(CC#C)C/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33B2NO4/c1-11-13-24(14-12-2)16-17(23-27-20(7,8)21(9,10)28-23)15-22-25-18(3,4)19(5,6)26-22/h1-2,15H,13-14,16H2,3-10H3/b17-15-
InChIKeyWWGNALRQVNSUFI-ICFOKQHNSA-N
MW385.12 g/mol
LogP2.74
Rot. Bonds6

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

(E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 22737465) has the molecular formula C21H33B2NO4 and a molecular weight of 385.12 g/mol. Its IUPAC name is (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID22737465
Molecular FormulaC21H33B2NO4
Molecular Weight385.12 g/mol
Exact Mass385.26
IUPAC Name(E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESC#CCN(CC#C)C/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33B2NO4/c1-11-13-24(14-12-2)16-17(23-27-20(7,8)21(9,10)28-23)15-22-25-18(3,4)19(5,6)26-22/h1-2,15H,13-14,16H2,3-10H3/b17-15-
InChIKeyWWGNALRQVNSUFI-ICFOKQHNSA-N
XLogP2.74
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-(2-methylprop-1-enyl)-1,3,2-dioxaborolane
CID 153403088
4,4,5,5-tetramethyl-2-pent-2-en-3-yl-1,3,2-dioxaborolane
CID 76819365
(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
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
trimethyl-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-trimethylstannylprop-2-enyl]silane
CID 46704033
4,4,5,5-tetramethyl-2-[(Z)-2-methyldodec-1-enyl]-1,3,2-dioxaborolane
CID 100969381
2-(10-bromodeca-2,3-dien-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166442552
4,4,5,5-tetramethyl-2-(3-methylpent-1-enyl)-1,3,2-dioxaborolane
CID 85151128
2-(3-bromoprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71332875
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenol
CID 166102136
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 22737465) is (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is C#CCN(CC#C)C/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is WWGNALRQVNSUFI-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H33B2NO4/c1-11-13-24(14-12-2)16-17(23-27-20(7,8)21(9,10)28-23)15-22-25-18(3,4)19(5,6)26-22/h1-2,15H,13-14,16H2,3-10H3/b17-15-.
What are the key properties of (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
(E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 385.12 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis(prop-2-ynyl)-2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 22737465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).