ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate

C14H19F2NO4 — CID 43148359

IUPACethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
SMILESCCOC(=O)C(CN)Cc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C14H19F2NO4/c1-3-20-13(18)10(8-17)6-9-4-5-11(19-2)12(7-9)21-14(15)16/h4-5,7,10,14H,3,6,8,17H2,1-2H3
InChIKeyPLZNJJZDMNCNBS-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.98
Rot. Bonds8

About ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate

ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate (PubChem CID 43148359) has the molecular formula C14H19F2NO4 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
PubChem CID43148359
Molecular FormulaC14H19F2NO4
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate
SMILESCCOC(=O)C(CN)Cc1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C14H19F2NO4/c1-3-20-13(18)10(8-17)6-9-4-5-11(19-2)12(7-9)21-14(15)16/h4-5,7,10,14H,3,6,8,17H2,1-2H3
InChIKeyPLZNJJZDMNCNBS-UHFFFAOYSA-N
XLogP1.98
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 43148251
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-N-propylpropanamide
CID 62095764
ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
CID 113328882
ethyl 2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(methylamino)acetate
CID 60788246
ethyl 5-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2H-triazole-4-carboxylate
CID 91252854
2-(aminomethyl)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 62133714
5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
ethyl 2-[5-(2-aminoethyl)-2-methoxyphenoxy]butanoate
CID 64660568
ethyl 2-[5-(hydroxymethyl)-2-methoxyphenoxy]butanoate
CID 64662769
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpropanamide
CID 61212743
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate (CID 43148359) is ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate is CCOC(=O)C(CN)Cc1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate?
The InChIKey is PLZNJJZDMNCNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO4/c1-3-20-13(18)10(8-17)6-9-4-5-11(19-2)12(7-9)21-14(15)16/h4-5,7,10,14H,3,6,8,17H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate?
ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate has a molecular weight of 303.31 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]propanoate is sourced from PubChem (CID 43148359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).