2-phenyliminopropane-1,3-diol

C9H11NO2 — CID 159189915

IUPAC2-phenyliminopropane-1,3-diol
SMILESOCC(CO)=Nc1ccccc1
InChIInChI=1S/C9H11NO2/c11-6-9(7-12)10-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2
InChIKeyZYDCNAPWIKPKRD-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.74
Rot. Bonds3

About 2-phenyliminopropane-1,3-diol

2-phenyliminopropane-1,3-diol (PubChem CID 159189915) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-phenyliminopropane-1,3-diol.

Molecular Properties

Compound Name2-phenyliminopropane-1,3-diol
PubChem CID159189915
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-phenyliminopropane-1,3-diol
SMILESOCC(CO)=Nc1ccccc1
InChIInChI=1S/C9H11NO2/c11-6-9(7-12)10-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2
InChIKeyZYDCNAPWIKPKRD-UHFFFAOYSA-N
XLogP0.74
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dibromo-N-phenylpropan-2-imine
CID 159189914
N,1-diphenylbutan-2-imine
CID 13015455
ethanol;2-phenylguanidine
CID 172840613
2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
bis(2-phenylguanidine);dihydrochloride
CID 160984545
2,4-dimethyl-N-phenylpentan-3-imine
CID 14316363
2-phenyl-2-phenyliminoethanamine
CID 118895747
1,3-diamino-2-phenylguanidine;hydroiodide
CID 12727461
2,2-dichloro-N,N'-diphenylpropanediimidoyl dichloride
CID 3302476
1-N',4-N'-diphenylbenzene-1,4-dicarboximidamide;dihydrochloride
CID 131872163
dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
CID 164938268
sodium N-phenylbenzenecarboximidate
CID 101478237

Frequently Asked Questions

What is the IUPAC name of 2-phenyliminopropane-1,3-diol?
The IUPAC name of 2-phenyliminopropane-1,3-diol (CID 159189915) is 2-phenyliminopropane-1,3-diol.
What is the SMILES notation for 2-phenyliminopropane-1,3-diol?
The canonical SMILES for 2-phenyliminopropane-1,3-diol is OCC(CO)=Nc1ccccc1.
What is the InChIKey of 2-phenyliminopropane-1,3-diol?
The InChIKey is ZYDCNAPWIKPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-6-9(7-12)10-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2.
What are the key properties of 2-phenyliminopropane-1,3-diol?
2-phenyliminopropane-1,3-diol has a molecular weight of 165.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyliminopropane-1,3-diol is sourced from PubChem (CID 159189915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).