(butan-2-ylamino) benzoate

C11H15NO2 — CID 11579264

IUPAC(butan-2-ylamino) benzoate
SMILESCCC(C)NOC(=O)c1ccccc1
InChIInChI=1S/C11H15NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3
InChIKeyJFJCKLNPXLBRGF-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.15
Rot. Bonds4

About (butan-2-ylamino) benzoate

(butan-2-ylamino) benzoate (PubChem CID 11579264) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (butan-2-ylamino) benzoate.

Molecular Properties

Compound Name(butan-2-ylamino) benzoate
PubChem CID11579264
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(butan-2-ylamino) benzoate
SMILESCCC(C)NOC(=O)c1ccccc1
InChIInChI=1S/C11H15NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3
InChIKeyJFJCKLNPXLBRGF-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.15
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 (butan-2-ylamino) benzoate?
The IUPAC name of (butan-2-ylamino) benzoate (CID 11579264) is (butan-2-ylamino) benzoate.
What is the SMILES notation for (butan-2-ylamino) benzoate?
The canonical SMILES for (butan-2-ylamino) benzoate is CCC(C)NOC(=O)c1ccccc1.
What is the InChIKey of (butan-2-ylamino) benzoate?
The InChIKey is JFJCKLNPXLBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9(2)12-14-11(13)10-7-5-4-6-8-10/h4-9,12H,3H2,1-2H3.
What are the key properties of (butan-2-ylamino) benzoate?
(butan-2-ylamino) benzoate has a molecular weight of 193.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (butan-2-ylamino) benzoate is sourced from PubChem (CID 11579264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).