N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine

C20H33BN2 — CID 15261441

IUPACN-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(B(C#Cc1ccccc1)N(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C20H33BN2/c1-16(2)22(17(3)4)21(23(18(5)6)19(7)8)15-14-20-12-10-9-11-13-20/h9-13,16-19H,1-8H3
InChIKeyAKGQXNMGBOZTDT-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.30
Rot. Bonds6

About N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine

N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine (PubChem CID 15261441) has the molecular formula C20H33BN2 and a molecular weight of 312.31 g/mol. Its IUPAC name is N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine
PubChem CID15261441
Molecular FormulaC20H33BN2
Molecular Weight312.31 g/mol
Exact Mass312.27
IUPAC NameN-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(B(C#Cc1ccccc1)N(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C20H33BN2/c1-16(2)22(17(3)4)21(23(18(5)6)19(7)8)15-14-20-12-10-9-11-13-20/h9-13,16-19H,1-8H3
InChIKeyAKGQXNMGBOZTDT-UHFFFAOYSA-N
XLogP4.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

difluoro(2-phenylethynyl)borane
CID 86227130
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CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1,3-diphenyl-N,N-di(propan-2-yl)prop-2-yn-1-amine
CID 101346242
N-(2-phenylethynyl)propane-2-sulfonamide
CID 90303705
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
prop-1-ynylbenzene
CID 142310164
4-methylpent-1-ynylbenzene
CID 12861410

Frequently Asked Questions

What is the IUPAC name of N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine (CID 15261441) is N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine is CC(C)N(B(C#Cc1ccccc1)N(C(C)C)C(C)C)C(C)C.
What is the InChIKey of N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is AKGQXNMGBOZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2/c1-16(2)22(17(3)4)21(23(18(5)6)19(7)8)15-14-20-12-10-9-11-13-20/h9-13,16-19H,1-8H3.
What are the key properties of N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine?
N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 312.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[di(propan-2-yl)amino]-(2-phenylethynyl)boranyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 15261441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).