3-aminopropyl benzoate;ethane

C12H19NO2 — CID 144783067

IUPAC3-aminopropyl benzoate;ethane
SMILESCC.NCCCOC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2.C2H6/c11-7-4-8-13-10(12)9-5-2-1-3-6-9;1-2/h1-3,5-6H,4,7-8,11H2;1-2H3
InChIKeyOLECYHCRULVTKP-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.22
Rot. Bonds4

About 3-aminopropyl benzoate;ethane

3-aminopropyl benzoate;ethane (PubChem CID 144783067) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-aminopropyl benzoate;ethane.

Molecular Properties

Compound Name3-aminopropyl benzoate;ethane
PubChem CID144783067
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-aminopropyl benzoate;ethane
SMILESCC.NCCCOC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2.C2H6/c11-7-4-8-13-10(12)9-5-2-1-3-6-9;1-2/h1-3,5-6H,4,7-8,11H2;1-2H3
InChIKeyOLECYHCRULVTKP-UHFFFAOYSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
4,4-dimethylpentyl benzoate
CID 138733970
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
CID 162308343
CID 162308343
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl benzoate;ethane?
The IUPAC name of 3-aminopropyl benzoate;ethane (CID 144783067) is 3-aminopropyl benzoate;ethane.
What is the SMILES notation for 3-aminopropyl benzoate;ethane?
The canonical SMILES for 3-aminopropyl benzoate;ethane is CC.NCCCOC(=O)c1ccccc1.
What is the InChIKey of 3-aminopropyl benzoate;ethane?
The InChIKey is OLECYHCRULVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H6/c11-7-4-8-13-10(12)9-5-2-1-3-6-9;1-2/h1-3,5-6H,4,7-8,11H2;1-2H3.
What are the key properties of 3-aminopropyl benzoate;ethane?
3-aminopropyl benzoate;ethane has a molecular weight of 209.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl benzoate;ethane is sourced from PubChem (CID 144783067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).