3-iodoaniline;triphenylphosphane

C24H21INP — CID 87594319

IUPAC3-iodoaniline;triphenylphosphane
SMILESNc1cccc(I)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H6IN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-2-1-3-6(8)4-5/h1-15H;1-4H,8H2
InChIKeyZKVLVUPAAWJJTI-UHFFFAOYSA-N
MW481.32 g/mol
LogP5.32
Rot. Bonds3

About 3-iodoaniline;triphenylphosphane

3-iodoaniline;triphenylphosphane (PubChem CID 87594319) has the molecular formula C24H21INP and a molecular weight of 481.32 g/mol. Its IUPAC name is 3-iodoaniline;triphenylphosphane.

Molecular Properties

Compound Name3-iodoaniline;triphenylphosphane
PubChem CID87594319
Molecular FormulaC24H21INP
Molecular Weight481.32 g/mol
Exact Mass481.05
IUPAC Name3-iodoaniline;triphenylphosphane
SMILESNc1cccc(I)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H6IN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-2-1-3-6(8)4-5/h1-15H;1-4H,8H2
InChIKeyZKVLVUPAAWJJTI-UHFFFAOYSA-N
XLogP5.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.32
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodoaniline;triphenylphosphane?
The IUPAC name of 3-iodoaniline;triphenylphosphane (CID 87594319) is 3-iodoaniline;triphenylphosphane.
What is the SMILES notation for 3-iodoaniline;triphenylphosphane?
The canonical SMILES for 3-iodoaniline;triphenylphosphane is Nc1cccc(I)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-iodoaniline;triphenylphosphane?
The InChIKey is ZKVLVUPAAWJJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C6H6IN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-2-1-3-6(8)4-5/h1-15H;1-4H,8H2.
What are the key properties of 3-iodoaniline;triphenylphosphane?
3-iodoaniline;triphenylphosphane has a molecular weight of 481.32 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoaniline;triphenylphosphane is sourced from PubChem (CID 87594319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).