aniline;N-phenylaniline;phosphoric acid

C18H21N2O4P — CID 66746384

IUPACaniline;N-phenylaniline;phosphoric acid
SMILESNc1ccccc1.O=P(O)(O)O.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C6H7N.H3O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6;1-5(2,3)4/h1-10,13H;1-5H,7H2;(H3,1,2,3,4)
InChIKeyJHGNIEZCJUOFBE-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.77
Rot. Bonds2

About aniline;N-phenylaniline;phosphoric acid

aniline;N-phenylaniline;phosphoric acid (PubChem CID 66746384) has the molecular formula C18H21N2O4P and a molecular weight of 360.35 g/mol. Its IUPAC name is aniline;N-phenylaniline;phosphoric acid.

Molecular Properties

Compound Nameaniline;N-phenylaniline;phosphoric acid
PubChem CID66746384
Molecular FormulaC18H21N2O4P
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Nameaniline;N-phenylaniline;phosphoric acid
SMILESNc1ccccc1.O=P(O)(O)O.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C6H7N.H3O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6;1-5(2,3)4/h1-10,13H;1-5H,7H2;(H3,1,2,3,4)
InChIKeyJHGNIEZCJUOFBE-UHFFFAOYSA-N
XLogP3.77
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.77
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of aniline;N-phenylaniline;phosphoric acid?
The IUPAC name of aniline;N-phenylaniline;phosphoric acid (CID 66746384) is aniline;N-phenylaniline;phosphoric acid.
What is the SMILES notation for aniline;N-phenylaniline;phosphoric acid?
The canonical SMILES for aniline;N-phenylaniline;phosphoric acid is Nc1ccccc1.O=P(O)(O)O.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of aniline;N-phenylaniline;phosphoric acid?
The InChIKey is JHGNIEZCJUOFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C6H7N.H3O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7-6-4-2-1-3-5-6;1-5(2,3)4/h1-10,13H;1-5H,7H2;(H3,1,2,3,4).
What are the key properties of aniline;N-phenylaniline;phosphoric acid?
aniline;N-phenylaniline;phosphoric acid has a molecular weight of 360.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N-phenylaniline;phosphoric acid is sourced from PubChem (CID 66746384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).