(N-methylanilino) propanoate

C10H13NO2 — CID 143653694

IUPAC(N-methylanilino) propanoate
SMILESCCC(=O)ON(C)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-3-10(12)13-11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyOJUAKLLWGSSMTO-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.99
Rot. Bonds3

About (N-methylanilino) propanoate

(N-methylanilino) propanoate (PubChem CID 143653694) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (N-methylanilino) propanoate.

Molecular Properties

Compound Name(N-methylanilino) propanoate
PubChem CID143653694
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(N-methylanilino) propanoate
SMILESCCC(=O)ON(C)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-3-10(12)13-11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyOJUAKLLWGSSMTO-UHFFFAOYSA-N
XLogP1.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
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 (N-methylanilino) propanoate?
The IUPAC name of (N-methylanilino) propanoate (CID 143653694) is (N-methylanilino) propanoate.
What is the SMILES notation for (N-methylanilino) propanoate?
The canonical SMILES for (N-methylanilino) propanoate is CCC(=O)ON(C)c1ccccc1.
What is the InChIKey of (N-methylanilino) propanoate?
The InChIKey is OJUAKLLWGSSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-10(12)13-11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of (N-methylanilino) propanoate?
(N-methylanilino) propanoate has a molecular weight of 179.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-methylanilino) propanoate is sourced from PubChem (CID 143653694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).