ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate

C15H23NO2 — CID 106487035

IUPACethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CN)Cc1cc(C)cc(C)c1
InChIInChI=1S/C15H23NO2/c1-5-18-14(17)15(4,10-16)9-13-7-11(2)6-12(3)8-13/h6-8H,5,9-10,16H2,1-4H3
InChIKeyCOXUSNRWFGHDSE-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate

ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate (PubChem CID 106487035) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
PubChem CID106487035
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CN)Cc1cc(C)cc(C)c1
InChIInChI=1S/C15H23NO2/c1-5-18-14(17)15(4,10-16)9-13-7-11(2)6-12(3)8-13/h6-8H,5,9-10,16H2,1-4H3
InChIKeyCOXUSNRWFGHDSE-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487899
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
CID 175600012
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297
ethyl 2-(aminomethyl)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106487078
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
CID 106488625
5-(3,5-dimethylphenyl)-4,4-dimethylpentan-2-one
CID 64716140
ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
CID 54018003
ethyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487001
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate (CID 106487035) is ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate is CCOC(=O)C(C)(CN)Cc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
The InChIKey is COXUSNRWFGHDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-18-14(17)15(4,10-16)9-13-7-11(2)6-12(3)8-13/h6-8H,5,9-10,16H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate?
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate has a molecular weight of 249.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate is sourced from PubChem (CID 106487035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).