3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate

C13H17N2OP — CID 174964346

IUPAC3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate
SMILESCP(c1cccc(N)c1)c1cccc(N)c1.O
InChIInChI=1S/C13H15N2P.H2O/c1-16(12-6-2-4-10(14)8-12)13-7-3-5-11(15)9-13;/h2-9H,14-15H2,1H3;1H2
InChIKeyGJGFSZFDHSDRGG-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.09
Rot. Bonds2

About 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate

3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate (PubChem CID 174964346) has the molecular formula C13H17N2OP and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate.

Molecular Properties

Compound Name3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate
PubChem CID174964346
Molecular FormulaC13H17N2OP
Molecular Weight248.27 g/mol
Exact Mass248.11
IUPAC Name3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate
SMILESCP(c1cccc(N)c1)c1cccc(N)c1.O
InChIInChI=1S/C13H15N2P.H2O/c1-16(12-6-2-4-10(14)8-12)13-7-3-5-11(15)9-13;/h2-9H,14-15H2,1H3;1H2
InChIKeyGJGFSZFDHSDRGG-UHFFFAOYSA-N
XLogP1.09
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.09
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-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate?
The IUPAC name of 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate (CID 174964346) is 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate.
What is the SMILES notation for 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate?
The canonical SMILES for 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate is CP(c1cccc(N)c1)c1cccc(N)c1.O.
What is the InChIKey of 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate?
The InChIKey is GJGFSZFDHSDRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2P.H2O/c1-16(12-6-2-4-10(14)8-12)13-7-3-5-11(15)9-13;/h2-9H,14-15H2,1H3;1H2.
What are the key properties of 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate?
3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate has a molecular weight of 248.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)-methylphosphanyl]aniline;hydrate is sourced from PubChem (CID 174964346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).