3,3-dimethylbutyl 3-anilinopropanoate

C15H23NO2 — CID 66225531

IUPAC3,3-dimethylbutyl 3-anilinopropanoate
SMILESCC(C)(C)CCOC(=O)CCNc1ccccc1
InChIInChI=1S/C15H23NO2/c1-15(2,3)10-12-18-14(17)9-11-16-13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3
InChIKeyZVURVTUISXEBBZ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.47
Rot. Bonds6

About 3,3-dimethylbutyl 3-anilinopropanoate

3,3-dimethylbutyl 3-anilinopropanoate (PubChem CID 66225531) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-anilinopropanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-anilinopropanoate
PubChem CID66225531
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3,3-dimethylbutyl 3-anilinopropanoate
SMILESCC(C)(C)CCOC(=O)CCNc1ccccc1
InChIInChI=1S/C15H23NO2/c1-15(2,3)10-12-18-14(17)9-11-16-13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3
InChIKeyZVURVTUISXEBBZ-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-anilinopropanoate
CID 10910393
octyl 3-anilinopropanoate
CID 63541566
aniline;ethyl 3-anilinopropanoate
CID 158808649
(3-methoxy-3-methylbutyl) 3-(4-methylanilino)propanoate
CID 106666213
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
2-(2-anilinoethoxy)ethyl butanoate
CID 102065089
2-(2-methoxyethoxy)ethyl 4-anilinobutanoate
CID 104563449
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
2-anilinoethyl 2-methylsulfanylacetate
CID 70658906
1-phenylethyl 3-anilinopropanoate
CID 61277472
2-anilinoethyl 2-methylpropanoate
CID 20975992
ethyl 3-(4-methylanilino)propanoate
CID 23052674

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-anilinopropanoate?
The IUPAC name of 3,3-dimethylbutyl 3-anilinopropanoate (CID 66225531) is 3,3-dimethylbutyl 3-anilinopropanoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-anilinopropanoate?
The canonical SMILES for 3,3-dimethylbutyl 3-anilinopropanoate is CC(C)(C)CCOC(=O)CCNc1ccccc1.
What is the InChIKey of 3,3-dimethylbutyl 3-anilinopropanoate?
The InChIKey is ZVURVTUISXEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)10-12-18-14(17)9-11-16-13-7-5-4-6-8-13/h4-8,16H,9-12H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 3-anilinopropanoate?
3,3-dimethylbutyl 3-anilinopropanoate has a molecular weight of 249.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-anilinopropanoate is sourced from PubChem (CID 66225531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).