3-(dimethylamino)propyl benzoate

C12H17NO2 — CID 2249229

IUPAC3-(dimethylamino)propyl benzoate
SMILESCN(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyHYFRSDYVPRIFOE-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.80
Rot. Bonds5

About 3-(dimethylamino)propyl benzoate

3-(dimethylamino)propyl benzoate (PubChem CID 2249229) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(dimethylamino)propyl benzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl benzoate
PubChem CID2249229
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(dimethylamino)propyl benzoate
SMILESCN(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyHYFRSDYVPRIFOE-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl benzoate?
The IUPAC name of 3-(dimethylamino)propyl benzoate (CID 2249229) is 3-(dimethylamino)propyl benzoate.
What is the SMILES notation for 3-(dimethylamino)propyl benzoate?
The canonical SMILES for 3-(dimethylamino)propyl benzoate is CN(C)CCCOC(=O)c1ccccc1.
What is the InChIKey of 3-(dimethylamino)propyl benzoate?
The InChIKey is HYFRSDYVPRIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl benzoate?
3-(dimethylamino)propyl benzoate has a molecular weight of 207.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl benzoate is sourced from PubChem (CID 2249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).