methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate

C14H21FN2O2 — CID 82344957

IUPACmethyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(NCCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2/c1-17(2)10-4-9-16-13(14(18)19-3)11-5-7-12(15)8-6-11/h5-8,13,16H,4,9-10H2,1-3H3
InChIKeyFZQZXSBAIHLMOX-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.58
Rot. Bonds7

About methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate

methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate (PubChem CID 82344957) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate
PubChem CID82344957
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Namemethyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(NCCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2/c1-17(2)10-4-9-16-13(14(18)19-3)11-5-7-12(15)8-6-11/h5-8,13,16H,4,9-10H2,1-3H3
InChIKeyFZQZXSBAIHLMOX-UHFFFAOYSA-N
XLogP1.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(difluoromethyl)phenyl]-2-[2-(dimethylamino)ethylamino]acetate
CID 115524534
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 84746667
methyl 2-[2-(diethylamino)ethylamino]-2-(4-hydroxyphenyl)acetate
CID 60993508
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
methyl 2-(2-methoxyethylamino)-2-(4-methylphenyl)acetate
CID 55084780
methyl 2-(4-ethylphenyl)-2-(propylamino)acetate
CID 60795755
methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
methyl 2-(2,3-difluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
CID 63667585
methyl 2-(4-ethoxyphenyl)-2-(3-methoxypropylamino)acetate
CID 82344816
methyl 2-[2-(dimethylamino)ethylamino]-2-(3-ethoxyphenyl)acetate
CID 61001176
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)acetate
CID 60991414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate (CID 82344957) is methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate is COC(=O)C(NCCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate?
The InChIKey is FZQZXSBAIHLMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-17(2)10-4-9-16-13(14(18)19-3)11-5-7-12(15)8-6-11/h5-8,13,16H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate?
methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate has a molecular weight of 268.33 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 82344957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).