N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine

C10H13NO2 — CID 59888489

IUPACN-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
SMILESC=Nc1ccc(C(C)COO)cc1
InChIInChI=1S/C10H13NO2/c1-8(7-13-12)9-3-5-10(11-2)6-4-9/h3-6,8,12H,2,7H2,1H3
InChIKeyGCXGVGBPYMYSMC-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.61
Rot. Bonds4

About N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine

N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine (PubChem CID 59888489) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine.

Molecular Properties

Compound NameN-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
PubChem CID59888489
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC NameN-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
SMILESC=Nc1ccc(C(C)COO)cc1
InChIInChI=1S/C10H13NO2/c1-8(7-13-12)9-3-5-10(11-2)6-4-9/h3-6,8,12H,2,7H2,1H3
InChIKeyGCXGVGBPYMYSMC-UHFFFAOYSA-N
XLogP2.61
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroperoxymethyl)-4-(methylideneamino)phenol;N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
CID 90745872
1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
CID 125477987
1-ethenyl-4-[1-[2-(4-ethenylphenyl)propoxy]propan-2-yl]benzene
CID 139791979
4-(1-ethoxypropan-2-yl)phenol
CID 91168138
1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
CID 118064670
[4-(methylideneamino)phenyl]methanol
CID 82253980
8-[hydroxy-[4-(methylideneamino)phenyl]methyl]-2-methylnon-8-ene-3,4-dione
CID 123907225
1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
bis(2-phenylpropoxy)methanol
CID 89428538
1-(4-methylpentan-2-yl)-4-nitrosobenzene
CID 138456067

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
The IUPAC name of N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine (CID 59888489) is N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine.
What is the SMILES notation for N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
The canonical SMILES for N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine is C=Nc1ccc(C(C)COO)cc1.
What is the InChIKey of N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
The InChIKey is GCXGVGBPYMYSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(7-13-12)9-3-5-10(11-2)6-4-9/h3-6,8,12H,2,7H2,1H3.
What are the key properties of N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine?
N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine has a molecular weight of 179.22 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine is sourced from PubChem (CID 59888489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).