N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine

C21H22NO2P — CID 132838677

IUPACN-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccco1
InChIInChI=1S/C21H22NO2P/c1-3-17(2)21(20-15-10-16-24-20)22-25(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h3-17,21H,1H2,2H3,(H,22,23)
InChIKeyVUFRZFLVVPOFCT-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.66
Rot. Bonds7

About N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine

N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine (PubChem CID 132838677) has the molecular formula C21H22NO2P and a molecular weight of 351.39 g/mol. Its IUPAC name is N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine
PubChem CID132838677
Molecular FormulaC21H22NO2P
Molecular Weight351.39 g/mol
Exact Mass351.14
IUPAC NameN-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccco1
InChIInChI=1S/C21H22NO2P/c1-3-17(2)21(20-15-10-16-24-20)22-25(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h3-17,21H,1H2,2H3,(H,22,23)
InChIKeyVUFRZFLVVPOFCT-UHFFFAOYSA-N
XLogP4.66
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine?
The IUPAC name of N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine (CID 132838677) is N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine.
What is the SMILES notation for N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine?
The canonical SMILES for N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine is C=CC(C)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccco1.
What is the InChIKey of N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine?
The InChIKey is VUFRZFLVVPOFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO2P/c1-3-17(2)21(20-15-10-16-24-20)22-25(23,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h3-17,21H,1H2,2H3,(H,22,23).
What are the key properties of N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine?
N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine has a molecular weight of 351.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-1-(furan-2-yl)-2-methylbut-3-en-1-amine is sourced from PubChem (CID 132838677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).