(cyclohexylamino) benzoate

C13H17NO2 — CID 569248

IUPAC(cyclohexylamino) benzoate
SMILESO=C(ONC1CCCCC1)c1ccccc1
InChIInChI=1S/C13H17NO2/c15-13(11-7-3-1-4-8-11)16-14-12-9-5-2-6-10-12/h1,3-4,7-8,12,14H,2,5-6,9-10H2
InChIKeyWRDSMANQNUAWJN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.68
Rot. Bonds3

About (cyclohexylamino) benzoate

(cyclohexylamino) benzoate (PubChem CID 569248) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (cyclohexylamino) benzoate.

Molecular Properties

Compound Name(cyclohexylamino) benzoate
PubChem CID569248
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(cyclohexylamino) benzoate
SMILESO=C(ONC1CCCCC1)c1ccccc1
InChIInChI=1S/C13H17NO2/c15-13(11-7-3-1-4-8-11)16-14-12-9-5-2-6-10-12/h1,3-4,7-8,12,14H,2,5-6,9-10H2
InChIKeyWRDSMANQNUAWJN-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.68
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 (cyclohexylamino) benzoate?
The IUPAC name of (cyclohexylamino) benzoate (CID 569248) is (cyclohexylamino) benzoate.
What is the SMILES notation for (cyclohexylamino) benzoate?
The canonical SMILES for (cyclohexylamino) benzoate is O=C(ONC1CCCCC1)c1ccccc1.
What is the InChIKey of (cyclohexylamino) benzoate?
The InChIKey is WRDSMANQNUAWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(11-7-3-1-4-8-11)16-14-12-9-5-2-6-10-12/h1,3-4,7-8,12,14H,2,5-6,9-10H2.
What are the key properties of (cyclohexylamino) benzoate?
(cyclohexylamino) benzoate has a molecular weight of 219.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) benzoate is sourced from PubChem (CID 569248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).