(propan-2-ylamino) benzoate

C10H13NO2 — CID 13028067

IUPAC(propan-2-ylamino) benzoate
SMILESCC(C)NOC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3
InChIKeyOHIOEFSAGDDGHM-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.76
Rot. Bonds3

About (propan-2-ylamino) benzoate

(propan-2-ylamino) benzoate (PubChem CID 13028067) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (propan-2-ylamino) benzoate.

Molecular Properties

Compound Name(propan-2-ylamino) benzoate
PubChem CID13028067
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(propan-2-ylamino) benzoate
SMILESCC(C)NOC(=O)c1ccccc1
InChIInChI=1S/C10H13NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3
InChIKeyOHIOEFSAGDDGHM-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 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 ≤ 51.76
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 (propan-2-ylamino) benzoate?
The IUPAC name of (propan-2-ylamino) benzoate (CID 13028067) is (propan-2-ylamino) benzoate.
What is the SMILES notation for (propan-2-ylamino) benzoate?
The canonical SMILES for (propan-2-ylamino) benzoate is CC(C)NOC(=O)c1ccccc1.
What is the InChIKey of (propan-2-ylamino) benzoate?
The InChIKey is OHIOEFSAGDDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3.
What are the key properties of (propan-2-ylamino) benzoate?
(propan-2-ylamino) benzoate has a molecular weight of 179.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylamino) benzoate is sourced from PubChem (CID 13028067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).