3-N-diphenylphosphorylbenzene-1,3-diamine

C18H17N2OP — CID 929471

IUPAC3-N-diphenylphosphorylbenzene-1,3-diamine
SMILESNc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C18H17N2OP/c19-15-8-7-9-16(14-15)20-22(21,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,19H2,(H,20,21)
InChIKeyAHXNNNMTPJXSPD-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.61
Rot. Bonds4

About 3-N-diphenylphosphorylbenzene-1,3-diamine

3-N-diphenylphosphorylbenzene-1,3-diamine (PubChem CID 929471) has the molecular formula C18H17N2OP and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-N-diphenylphosphorylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-diphenylphosphorylbenzene-1,3-diamine
PubChem CID929471
Molecular FormulaC18H17N2OP
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name3-N-diphenylphosphorylbenzene-1,3-diamine
SMILESNc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C18H17N2OP/c19-15-8-7-9-16(14-15)20-22(21,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,19H2,(H,20,21)
InChIKeyAHXNNNMTPJXSPD-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-N-diphenylphosphorylbenzene-1,3-diamine?
The IUPAC name of 3-N-diphenylphosphorylbenzene-1,3-diamine (CID 929471) is 3-N-diphenylphosphorylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-diphenylphosphorylbenzene-1,3-diamine?
The canonical SMILES for 3-N-diphenylphosphorylbenzene-1,3-diamine is Nc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-N-diphenylphosphorylbenzene-1,3-diamine?
The InChIKey is AHXNNNMTPJXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2OP/c19-15-8-7-9-16(14-15)20-22(21,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,19H2,(H,20,21).
What are the key properties of 3-N-diphenylphosphorylbenzene-1,3-diamine?
3-N-diphenylphosphorylbenzene-1,3-diamine has a molecular weight of 308.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-diphenylphosphorylbenzene-1,3-diamine is sourced from PubChem (CID 929471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).