(benzylamino) propanoate

C10H13NO2 — CID 22069237

IUPAC(benzylamino) propanoate
SMILESCCC(=O)ONCc1ccccc1
InChIInChI=1S/C10H13NO2/c1-2-10(12)13-11-8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyGFLIYLLETUVVJY-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.64
Rot. Bonds4

About (benzylamino) propanoate

(benzylamino) propanoate (PubChem CID 22069237) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (benzylamino) propanoate.

Molecular Properties

Compound Name(benzylamino) propanoate
PubChem CID22069237
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(benzylamino) propanoate
SMILESCCC(=O)ONCc1ccccc1
InChIInChI=1S/C10H13NO2/c1-2-10(12)13-11-8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyGFLIYLLETUVVJY-UHFFFAOYSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (benzylamino) propanoate?
The IUPAC name of (benzylamino) propanoate (CID 22069237) is (benzylamino) propanoate.
What is the SMILES notation for (benzylamino) propanoate?
The canonical SMILES for (benzylamino) propanoate is CCC(=O)ONCc1ccccc1.
What is the InChIKey of (benzylamino) propanoate?
The InChIKey is GFLIYLLETUVVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-10(12)13-11-8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3.
What are the key properties of (benzylamino) propanoate?
(benzylamino) propanoate has a molecular weight of 179.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino) propanoate is sourced from PubChem (CID 22069237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).