3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate

C19H32N2O2 — CID 5902

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IUPAC3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate
SMILESCCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
InChIKeyRYOOHIUJEJZCFT-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.25
Rot. Bonds11

About 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate

3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate (PubChem CID 5902) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate.

Molecular Properties

Compound Name3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate
PubChem CID5902
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate
SMILESCCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
InChIInChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
InChIKeyRYOOHIUJEJZCFT-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate?
The IUPAC name of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate (CID 5902) is 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate.
What is the SMILES notation for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate?
The canonical SMILES for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate is CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1.
What is the InChIKey of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate?
The InChIKey is RYOOHIUJEJZCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3.
What are the key properties of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate?
3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate has a molecular weight of 320.48 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate is sourced from PubChem (CID 5902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).