ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate

C17H21NO2S — CID 106490696

IUPACethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(CN)(Cc1cccs1)c1cccc(C)c1
InChIInChI=1S/C17H21NO2S/c1-3-20-16(19)17(12-18,11-15-8-5-9-21-15)14-7-4-6-13(2)10-14/h4-10H,3,11-12,18H2,1-2H3
InChIKeyQDZHTWAEPAMWQB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate

ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate (PubChem CID 106490696) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate
PubChem CID106490696
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(CN)(Cc1cccs1)c1cccc(C)c1
InChIInChI=1S/C17H21NO2S/c1-3-20-16(19)17(12-18,11-15-8-5-9-21-15)14-7-4-6-13(2)10-14/h4-10H,3,11-12,18H2,1-2H3
InChIKeyQDZHTWAEPAMWQB-UHFFFAOYSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-2-naphthalen-2-yl-3-thiophen-2-ylpropanoate
CID 117048785
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate
CID 106509533
ethyl (2S)-2-(aminomethyl)-2-(3-methoxyphenyl)-3-phenylpropanoate
CID 124561920
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate (CID 106490696) is ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate is CCOC(=O)C(CN)(Cc1cccs1)c1cccc(C)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate?
The InChIKey is QDZHTWAEPAMWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-20-16(19)17(12-18,11-15-8-5-9-21-15)14-7-4-6-13(2)10-14/h4-10H,3,11-12,18H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate?
ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate has a molecular weight of 303.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 106490696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).