1-aminopropyl benzoate

C10H13NO2 — CID 21467732

IUPAC1-aminopropyl benzoate
SMILESCCC(N)OC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3
InChIKeyQYAVMNDAKNKLQG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.54
Rot. Bonds3

About 1-aminopropyl benzoate

1-aminopropyl benzoate (PubChem CID 21467732) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-aminopropyl benzoate.

Molecular Properties

Compound Name1-aminopropyl benzoate
PubChem CID21467732
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-aminopropyl benzoate
SMILESCCC(N)OC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3
InChIKeyQYAVMNDAKNKLQG-UHFFFAOYSA-N
XLogP1.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl benzoate?
The IUPAC name of 1-aminopropyl benzoate (CID 21467732) is 1-aminopropyl benzoate.
What is the SMILES notation for 1-aminopropyl benzoate?
The canonical SMILES for 1-aminopropyl benzoate is CCC(N)OC(=O)c1ccccc1.
What is the InChIKey of 1-aminopropyl benzoate?
The InChIKey is QYAVMNDAKNKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3.
What are the key properties of 1-aminopropyl benzoate?
1-aminopropyl benzoate has a molecular weight of 179.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl benzoate is sourced from PubChem (CID 21467732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).