3-(methylideneamino)propyl benzoate

C11H13NO2 — CID 175865335

IUPAC3-(methylideneamino)propyl benzoate
SMILESC=NCCCOC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-12-8-5-9-14-11(13)10-6-3-2-4-7-10/h2-4,6-7H,1,5,8-9H2
InChIKeyGHFGDNFVYHMUAT-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.93
Rot. Bonds5

About 3-(methylideneamino)propyl benzoate

3-(methylideneamino)propyl benzoate (PubChem CID 175865335) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-(methylideneamino)propyl benzoate.

Molecular Properties

Compound Name3-(methylideneamino)propyl benzoate
PubChem CID175865335
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-(methylideneamino)propyl benzoate
SMILESC=NCCCOC(=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-12-8-5-9-14-11(13)10-6-3-2-4-7-10/h2-4,6-7H,1,5,8-9H2
InChIKeyGHFGDNFVYHMUAT-UHFFFAOYSA-N
XLogP1.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.93
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

2-benzoyloxyethyl benzoate;ethene
CID 67969171
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-aminopropyl benzoate;ethane
CID 144783067
5-oxopentyl benzoate
CID 569875
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
4,4-dimethylpentyl benzoate
CID 138733970

Frequently Asked Questions

What is the IUPAC name of 3-(methylideneamino)propyl benzoate?
The IUPAC name of 3-(methylideneamino)propyl benzoate (CID 175865335) is 3-(methylideneamino)propyl benzoate.
What is the SMILES notation for 3-(methylideneamino)propyl benzoate?
The canonical SMILES for 3-(methylideneamino)propyl benzoate is C=NCCCOC(=O)c1ccccc1.
What is the InChIKey of 3-(methylideneamino)propyl benzoate?
The InChIKey is GHFGDNFVYHMUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-8-5-9-14-11(13)10-6-3-2-4-7-10/h2-4,6-7H,1,5,8-9H2.
What are the key properties of 3-(methylideneamino)propyl benzoate?
3-(methylideneamino)propyl benzoate has a molecular weight of 191.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylideneamino)propyl benzoate is sourced from PubChem (CID 175865335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).