heptyl 2-anilinoacetate

C15H23NO2 — CID 61302862

IUPACheptyl 2-anilinoacetate
SMILESCCCCCCCOC(=O)CNc1ccccc1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-9-12-18-15(17)13-16-14-10-7-6-8-11-14/h6-8,10-11,16H,2-5,9,12-13H2,1H3
InChIKeyLCACSFLWXZSQNB-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.61
Rot. Bonds9

About heptyl 2-anilinoacetate

heptyl 2-anilinoacetate (PubChem CID 61302862) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is heptyl 2-anilinoacetate.

Molecular Properties

Compound Nameheptyl 2-anilinoacetate
PubChem CID61302862
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameheptyl 2-anilinoacetate
SMILESCCCCCCCOC(=O)CNc1ccccc1
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-9-12-18-15(17)13-16-14-10-7-6-8-11-14/h6-8,10-11,16H,2-5,9,12-13H2,1H3
InChIKeyLCACSFLWXZSQNB-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-anilinopropanoate
CID 63541566
pentyl 2-(4-methylanilino)acetate
CID 61303910
octyl 2-(3-chloroanilino)acetate
CID 63541877
octyl 2-[4-[(2-methylphenyl)carbamoyl]anilino]acetate
CID 46502632
dodecyl N-phenylcarbamate
CID 521818
undecyl 2-[3-(pyridine-2-carbonylamino)anilino]acetate
CID 171978388
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
butyl 2-(4-methylsulfanylanilino)acetate
CID 54917733
butyl 2-(4-propan-2-yloxyanilino)acetate
CID 60822958
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511

Frequently Asked Questions

What is the IUPAC name of heptyl 2-anilinoacetate?
The IUPAC name of heptyl 2-anilinoacetate (CID 61302862) is heptyl 2-anilinoacetate.
What is the SMILES notation for heptyl 2-anilinoacetate?
The canonical SMILES for heptyl 2-anilinoacetate is CCCCCCCOC(=O)CNc1ccccc1.
What is the InChIKey of heptyl 2-anilinoacetate?
The InChIKey is LCACSFLWXZSQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-5-9-12-18-15(17)13-16-14-10-7-6-8-11-14/h6-8,10-11,16H,2-5,9,12-13H2,1H3.
What are the key properties of heptyl 2-anilinoacetate?
heptyl 2-anilinoacetate has a molecular weight of 249.35 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-anilinoacetate is sourced from PubChem (CID 61302862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).