ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate

C14H21FN2O2 — CID 63380921

IUPACethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccc(F)cc1CN
InChIInChI=1S/C14H21FN2O2/c1-3-19-14(18)6-7-17(2)10-11-4-5-13(15)8-12(11)9-16/h4-5,8H,3,6-7,9-10,16H2,1-2H3
InChIKeyJLDJXWVZPGSSCC-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.67
Rot. Bonds7

About ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate

ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate (PubChem CID 63380921) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
PubChem CID63380921
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Nameethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1ccc(F)cc1CN
InChIInChI=1S/C14H21FN2O2/c1-3-19-14(18)6-7-17(2)10-11-4-5-13(15)8-12(11)9-16/h4-5,8H,3,6-7,9-10,16H2,1-2H3
InChIKeyJLDJXWVZPGSSCC-UHFFFAOYSA-N
XLogP1.67
TPSA55.56 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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N,N-diethylacetamide
CID 64770089
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
N-[[2-(aminomethyl)-4-fluorophenyl]methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63289590
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
ethyl 2-[2-(aminomethyl)-5-fluoroanilino]acetate
CID 91559008
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499
ethyl 3-[(4-fluoro-2-hydroxybenzoyl)-methylamino]propanoate
CID 103829871
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
2-[[2-(aminomethyl)-4-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 63289211

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate (CID 63380921) is ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1ccc(F)cc1CN.
What is the InChIKey of ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate?
The InChIKey is JLDJXWVZPGSSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-3-19-14(18)6-7-17(2)10-11-4-5-13(15)8-12(11)9-16/h4-5,8H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate?
ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate has a molecular weight of 268.33 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(aminomethyl)-4-fluorophenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 63380921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).