3-phenyliminopropyl 3-propan-2-ylbenzoate

C19H21NO2 — CID 175116253

IUPAC3-phenyliminopropyl 3-propan-2-ylbenzoate
SMILESCC(C)c1cccc(C(=O)OCC/C=N/c2ccccc2)c1
InChIInChI=1S/C19H21NO2/c1-15(2)16-8-6-9-17(14-16)19(21)22-13-7-12-20-18-10-4-3-5-11-18/h3-6,8-12,14-15H,7,13H2,1-2H3/b20-12+
InChIKeyHKVKXIZOUWDXFE-UDWIEESQSA-N
MW295.38 g/mol
LogP4.76
Rot. Bonds6

About 3-phenyliminopropyl 3-propan-2-ylbenzoate

3-phenyliminopropyl 3-propan-2-ylbenzoate (PubChem CID 175116253) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-phenyliminopropyl 3-propan-2-ylbenzoate.

Molecular Properties

Compound Name3-phenyliminopropyl 3-propan-2-ylbenzoate
PubChem CID175116253
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-phenyliminopropyl 3-propan-2-ylbenzoate
SMILESCC(C)c1cccc(C(=O)OCC/C=N/c2ccccc2)c1
InChIInChI=1S/C19H21NO2/c1-15(2)16-8-6-9-17(14-16)19(21)22-13-7-12-20-18-10-4-3-5-11-18/h3-6,8-12,14-15H,7,13H2,1-2H3/b20-12+
InChIKeyHKVKXIZOUWDXFE-UDWIEESQSA-N
XLogP4.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyliminobutyl 4-methyl-3-propylbenzoate
CID 175414070
4-(3-octylphenyl)iminobutyl benzoate
CID 175881023
3-propyliminopropyl benzoate
CID 175448950
3-anilinopropyl 3-butan-2-ylbenzoate
CID 175424890
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776

Frequently Asked Questions

What is the IUPAC name of 3-phenyliminopropyl 3-propan-2-ylbenzoate?
The IUPAC name of 3-phenyliminopropyl 3-propan-2-ylbenzoate (CID 175116253) is 3-phenyliminopropyl 3-propan-2-ylbenzoate.
What is the SMILES notation for 3-phenyliminopropyl 3-propan-2-ylbenzoate?
The canonical SMILES for 3-phenyliminopropyl 3-propan-2-ylbenzoate is CC(C)c1cccc(C(=O)OCC/C=N/c2ccccc2)c1.
What is the InChIKey of 3-phenyliminopropyl 3-propan-2-ylbenzoate?
The InChIKey is HKVKXIZOUWDXFE-UDWIEESQSA-N. The full InChI is InChI=1S/C19H21NO2/c1-15(2)16-8-6-9-17(14-16)19(21)22-13-7-12-20-18-10-4-3-5-11-18/h3-6,8-12,14-15H,7,13H2,1-2H3/b20-12+.
What are the key properties of 3-phenyliminopropyl 3-propan-2-ylbenzoate?
3-phenyliminopropyl 3-propan-2-ylbenzoate has a molecular weight of 295.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyliminopropyl 3-propan-2-ylbenzoate is sourced from PubChem (CID 175116253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).