3-phenylphosphanylaniline;hydrate

C12H14NOP — CID 158486904

IUPAC3-phenylphosphanylaniline;hydrate
SMILESNc1cccc(Pc2ccccc2)c1.O
InChIInChI=1S/C12H12NP.H2O/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9,14H,13H2;1H2
InChIKeyISUMACTYHLBTSF-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.07
Rot. Bonds2

About 3-phenylphosphanylaniline;hydrate

3-phenylphosphanylaniline;hydrate (PubChem CID 158486904) has the molecular formula C12H14NOP and a molecular weight of 219.22 g/mol. Its IUPAC name is 3-phenylphosphanylaniline;hydrate.

Molecular Properties

Compound Name3-phenylphosphanylaniline;hydrate
PubChem CID158486904
Molecular FormulaC12H14NOP
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name3-phenylphosphanylaniline;hydrate
SMILESNc1cccc(Pc2ccccc2)c1.O
InChIInChI=1S/C12H12NP.H2O/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9,14H,13H2;1H2
InChIKeyISUMACTYHLBTSF-UHFFFAOYSA-N
XLogP1.07
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diamine;hydrate
CID 133188498
benzene-1,3-diamine
CID 7935
bis(diphenylphosphane);propan-2-amine
CID 87832419
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
diphenylphosphane;iron(3+);methanone
CID 174711189
diphenylphosphane;phosphorous acid
CID 158763055
benzene-1,4-diol;diphenylphosphane
CID 70153043
sodium;aniline;hydride;dihydrate
CID 173275717
benzene-1,3-diamine;hydron;dichloride
CID 74764421
aniline;cyclobutane
CID 174919664
aniline;3-methylaniline
CID 70490422

Frequently Asked Questions

What is the IUPAC name of 3-phenylphosphanylaniline;hydrate?
The IUPAC name of 3-phenylphosphanylaniline;hydrate (CID 158486904) is 3-phenylphosphanylaniline;hydrate.
What is the SMILES notation for 3-phenylphosphanylaniline;hydrate?
The canonical SMILES for 3-phenylphosphanylaniline;hydrate is Nc1cccc(Pc2ccccc2)c1.O.
What is the InChIKey of 3-phenylphosphanylaniline;hydrate?
The InChIKey is ISUMACTYHLBTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NP.H2O/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9,14H,13H2;1H2.
What are the key properties of 3-phenylphosphanylaniline;hydrate?
3-phenylphosphanylaniline;hydrate has a molecular weight of 219.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylphosphanylaniline;hydrate is sourced from PubChem (CID 158486904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).