(hexylamino) benzoate

C13H19NO2 — CID 10751474

IUPAC(hexylamino) benzoate
SMILESCCCCCCNOC(=O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-8-11-14-16-13(15)12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3
InChIKeyGCWFDKJRGHDEIS-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.93
Rot. Bonds7

About (hexylamino) benzoate

(hexylamino) benzoate (PubChem CID 10751474) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (hexylamino) benzoate.

Molecular Properties

Compound Name(hexylamino) benzoate
PubChem CID10751474
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(hexylamino) benzoate
SMILESCCCCCCNOC(=O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-3-4-8-11-14-16-13(15)12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3
InChIKeyGCWFDKJRGHDEIS-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (hexylamino) benzoate?
The IUPAC name of (hexylamino) benzoate (CID 10751474) is (hexylamino) benzoate.
What is the SMILES notation for (hexylamino) benzoate?
The canonical SMILES for (hexylamino) benzoate is CCCCCCNOC(=O)c1ccccc1.
What is the InChIKey of (hexylamino) benzoate?
The InChIKey is GCWFDKJRGHDEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-4-8-11-14-16-13(15)12-9-6-5-7-10-12/h5-7,9-10,14H,2-4,8,11H2,1H3.
What are the key properties of (hexylamino) benzoate?
(hexylamino) benzoate has a molecular weight of 221.30 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (hexylamino) benzoate is sourced from PubChem (CID 10751474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).