3-propyliminopropyl benzoate

C13H17NO2 — CID 175448950

IUPAC3-propyliminopropyl benzoate
SMILESCCC/N=C/CCOC(=O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-9-14-10-6-11-16-13(15)12-7-4-3-5-8-12/h3-5,7-8,10H,2,6,9,11H2,1H3/b14-10+
InChIKeyDBDONCGHUSTNML-GXDHUFHOSA-N
MW219.28 g/mol
LogP2.71
Rot. Bonds6

About 3-propyliminopropyl benzoate

3-propyliminopropyl benzoate (PubChem CID 175448950) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-propyliminopropyl benzoate.

Molecular Properties

Compound Name3-propyliminopropyl benzoate
PubChem CID175448950
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-propyliminopropyl benzoate
SMILESCCC/N=C/CCOC(=O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-9-14-10-6-11-16-13(15)12-7-4-3-5-8-12/h3-5,7-8,10H,2,6,9,11H2,1H3/b14-10+
InChIKeyDBDONCGHUSTNML-GXDHUFHOSA-N
XLogP2.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.71
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

(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
propyl acetate;propyl benzoate
CID 123140515
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
CID 162308343
CID 162308343
2-nonoxyethyl benzoate
CID 140608587

Frequently Asked Questions

What is the IUPAC name of 3-propyliminopropyl benzoate?
The IUPAC name of 3-propyliminopropyl benzoate (CID 175448950) is 3-propyliminopropyl benzoate.
What is the SMILES notation for 3-propyliminopropyl benzoate?
The canonical SMILES for 3-propyliminopropyl benzoate is CCC/N=C/CCOC(=O)c1ccccc1.
What is the InChIKey of 3-propyliminopropyl benzoate?
The InChIKey is DBDONCGHUSTNML-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-9-14-10-6-11-16-13(15)12-7-4-3-5-8-12/h3-5,7-8,10H,2,6,9,11H2,1H3/b14-10+.
What are the key properties of 3-propyliminopropyl benzoate?
3-propyliminopropyl benzoate has a molecular weight of 219.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyliminopropyl benzoate is sourced from PubChem (CID 175448950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).