octyl 2-(3-chloroanilino)acetate

C16H24ClNO2 — CID 63541877

IUPACoctyl 2-(3-chloroanilino)acetate
SMILESCCCCCCCCOC(=O)CNc1cccc(Cl)c1
InChIInChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-11-20-16(19)13-18-15-10-8-9-14(17)12-15/h8-10,12,18H,2-7,11,13H2,1H3
InChIKeyZIEOMUVLJGTJBO-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.66
Rot. Bonds10

About octyl 2-(3-chloroanilino)acetate

octyl 2-(3-chloroanilino)acetate (PubChem CID 63541877) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is octyl 2-(3-chloroanilino)acetate.

Molecular Properties

Compound Nameoctyl 2-(3-chloroanilino)acetate
PubChem CID63541877
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Nameoctyl 2-(3-chloroanilino)acetate
SMILESCCCCCCCCOC(=O)CNc1cccc(Cl)c1
InChIInChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-11-20-16(19)13-18-15-10-8-9-14(17)12-15/h8-10,12,18H,2-7,11,13H2,1H3
InChIKeyZIEOMUVLJGTJBO-UHFFFAOYSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.66
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

propyl 2-(3-chloroanilino)acetate
CID 60835010
heptyl 2-anilinoacetate
CID 61302862
4-methylpentyl 2-(3-chloroanilino)acetate
CID 61304082
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
undecyl 2-[3-(pyridine-2-carbonylamino)anilino]acetate
CID 171978388
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484

Frequently Asked Questions

What is the IUPAC name of octyl 2-(3-chloroanilino)acetate?
The IUPAC name of octyl 2-(3-chloroanilino)acetate (CID 63541877) is octyl 2-(3-chloroanilino)acetate.
What is the SMILES notation for octyl 2-(3-chloroanilino)acetate?
The canonical SMILES for octyl 2-(3-chloroanilino)acetate is CCCCCCCCOC(=O)CNc1cccc(Cl)c1.
What is the InChIKey of octyl 2-(3-chloroanilino)acetate?
The InChIKey is ZIEOMUVLJGTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-11-20-16(19)13-18-15-10-8-9-14(17)12-15/h8-10,12,18H,2-7,11,13H2,1H3.
What are the key properties of octyl 2-(3-chloroanilino)acetate?
octyl 2-(3-chloroanilino)acetate has a molecular weight of 297.83 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(3-chloroanilino)acetate is sourced from PubChem (CID 63541877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).