methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate

C14H21FN2O2 — CID 54894800

IUPACmethyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate
SMILESCOC(=O)C(C)(NCCN(C)C)c1cccc(F)c1
InChIInChI=1S/C14H21FN2O2/c1-14(13(18)19-4,16-8-9-17(2)3)11-6-5-7-12(15)10-11/h5-7,10,16H,8-9H2,1-4H3
InChIKeyZOGINMOXFCLZRN-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.37
Rot. Bonds6

About methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate

methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate (PubChem CID 54894800) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate
PubChem CID54894800
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Namemethyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate
SMILESCOC(=O)C(C)(NCCN(C)C)c1cccc(F)c1
InChIInChI=1S/C14H21FN2O2/c1-14(13(18)19-4,16-8-9-17(2)3)11-6-5-7-12(15)10-11/h5-7,10,16H,8-9H2,1-4H3
InChIKeyZOGINMOXFCLZRN-UHFFFAOYSA-N
XLogP1.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate (CID 54894800) is methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate is COC(=O)C(C)(NCCN(C)C)c1cccc(F)c1.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate?
The InChIKey is ZOGINMOXFCLZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-14(13(18)19-4,16-8-9-17(2)3)11-6-5-7-12(15)10-11/h5-7,10,16H,8-9H2,1-4H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate?
methyl 2-[2-(dimethylamino)ethylamino]-2-(3-fluorophenyl)propanoate has a molecular weight of 268.33 g/mol, XLogP of 1.37, 6 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-(3-fluorophenyl)propanoate is sourced from PubChem (CID 54894800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).