4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate

C18H22N3O2P — CID 166517174

IUPAC4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate
SMILESNc1ccc(P(c2ccccc2)c2ccccc2)c(N)c1N.O.O
InChIInChI=1S/C18H18N3P.2H2O/c19-15-11-12-16(18(21)17(15)20)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14;;/h1-12H,19-21H2;2*1H2
InChIKeyYKBZQAFGFXYUDK-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.54
Rot. Bonds3

About 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate

4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate (PubChem CID 166517174) has the molecular formula C18H22N3O2P and a molecular weight of 343.37 g/mol. Its IUPAC name is 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate.

Molecular Properties

Compound Name4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate
PubChem CID166517174
Molecular FormulaC18H22N3O2P
Molecular Weight343.37 g/mol
Exact Mass343.14
IUPAC Name4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate
SMILESNc1ccc(P(c2ccccc2)c2ccccc2)c(N)c1N.O.O
InChIInChI=1S/C18H18N3P.2H2O/c19-15-11-12-16(18(21)17(15)20)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14;;/h1-12H,19-21H2;2*1H2
InChIKeyYKBZQAFGFXYUDK-UHFFFAOYSA-N
XLogP0.54
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-diphenylphosphanylaniline;ethane
CID 177151312
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
bis([2-(2-diphenylphosphanylphenyl)phenyl]-diphenylphosphane);hydrate
CID 87203660
4-diphenylphosphanylbenzene-1,2-diamine
CID 170557408
triphenylphosphane
CID 139056248
dipotassium;dioxido(phenyl)phosphane
CID 22598242
disodium;dioxido(phenyl)phosphane
CID 22598239
rhenium;bis(triphenylphosphane);trichloride;hydrate
CID 131675016
pentakis(palladium);hexadecakis(triphenylphosphane)
CID 173116735
tris(triphenylphosphane);trihydrochloride
CID 173282987
tris(triphenylphosphane);hydrobromide
CID 172722268
palladium;bis(triphenylphosphane)
CID 10122028

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate?
The IUPAC name of 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate (CID 166517174) is 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate.
What is the SMILES notation for 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate?
The canonical SMILES for 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate is Nc1ccc(P(c2ccccc2)c2ccccc2)c(N)c1N.O.O.
What is the InChIKey of 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate?
The InChIKey is YKBZQAFGFXYUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3P.2H2O/c19-15-11-12-16(18(21)17(15)20)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14;;/h1-12H,19-21H2;2*1H2.
What are the key properties of 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate?
4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate has a molecular weight of 343.37 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanylbenzene-1,2,3-triamine;dihydrate is sourced from PubChem (CID 166517174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).