methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate

C15H23FN2O2 — CID 61002624

IUPACmethyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate
SMILESCCC(NCCN(C)C)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C15H23FN2O2/c1-5-15(14(19)20-4,17-10-11-18(2)3)12-6-8-13(16)9-7-12/h6-9,17H,5,10-11H2,1-4H3
InChIKeySXFDLICLICMVGO-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate

methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate (PubChem CID 61002624) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate
PubChem CID61002624
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Namemethyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate
SMILESCCC(NCCN(C)C)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C15H23FN2O2/c1-5-15(14(19)20-4,17-10-11-18(2)3)12-6-8-13(16)9-7-12/h6-9,17H,5,10-11H2,1-4H3
InChIKeySXFDLICLICMVGO-UHFFFAOYSA-N
XLogP1.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.76
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 methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate (CID 61002624) is methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate is CCC(NCCN(C)C)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate?
The InChIKey is SXFDLICLICMVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-5-15(14(19)20-4,17-10-11-18(2)3)12-6-8-13(16)9-7-12/h6-9,17H,5,10-11H2,1-4H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate?
methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate has a molecular weight of 282.36 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethylamino]-2-(4-fluorophenyl)butanoate is sourced from PubChem (CID 61002624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).