octyl 3-anilinopropanoate

C17H27NO2 — CID 63541566

IUPACoctyl 3-anilinopropanoate
SMILESCCCCCCCCOC(=O)CCNc1ccccc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-10-15-20-17(19)13-14-18-16-11-8-7-9-12-16/h7-9,11-12,18H,2-6,10,13-15H2,1H3
InChIKeyQSNUWNWYVUHPLC-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.39
Rot. Bonds11

About octyl 3-anilinopropanoate

octyl 3-anilinopropanoate (PubChem CID 63541566) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is octyl 3-anilinopropanoate.

Molecular Properties

Compound Nameoctyl 3-anilinopropanoate
PubChem CID63541566
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameoctyl 3-anilinopropanoate
SMILESCCCCCCCCOC(=O)CCNc1ccccc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-10-15-20-17(19)13-14-18-16-11-8-7-9-12-16/h7-9,11-12,18H,2-6,10,13-15H2,1H3
InChIKeyQSNUWNWYVUHPLC-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.39
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

heptyl 2-anilinoacetate
CID 61302862
ethyl 3-anilinopropanoate
CID 10910393
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
2-(2-anilinoethoxy)ethyl butanoate
CID 102065089
aniline;ethyl 3-anilinopropanoate
CID 158808649
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dodecyl N-phenylcarbamate
CID 521818
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633

Frequently Asked Questions

What is the IUPAC name of octyl 3-anilinopropanoate?
The IUPAC name of octyl 3-anilinopropanoate (CID 63541566) is octyl 3-anilinopropanoate.
What is the SMILES notation for octyl 3-anilinopropanoate?
The canonical SMILES for octyl 3-anilinopropanoate is CCCCCCCCOC(=O)CCNc1ccccc1.
What is the InChIKey of octyl 3-anilinopropanoate?
The InChIKey is QSNUWNWYVUHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-6-10-15-20-17(19)13-14-18-16-11-8-7-9-12-16/h7-9,11-12,18H,2-6,10,13-15H2,1H3.
What are the key properties of octyl 3-anilinopropanoate?
octyl 3-anilinopropanoate has a molecular weight of 277.41 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-anilinopropanoate is sourced from PubChem (CID 63541566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).