ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate

C17H27NO2 — CID 106488690

IUPACethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1cc(C)cc(C)c1)C(C)C
InChIInChI=1S/C17H27NO2/c1-6-20-16(19)17(11-18,12(2)3)10-15-8-13(4)7-14(5)9-15/h7-9,12H,6,10-11,18H2,1-5H3
InChIKeyRGJLFWOFKSNKNU-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate

ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate (PubChem CID 106488690) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
PubChem CID106488690
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1cc(C)cc(C)c1)C(C)C
InChIInChI=1S/C17H27NO2/c1-6-20-16(19)17(11-18,12(2)3)10-15-8-13(4)7-14(5)9-15/h7-9,12H,6,10-11,18H2,1-5H3
InChIKeyRGJLFWOFKSNKNU-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
CID 106488625
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
CID 175600012
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682
2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
CID 106488491
methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487899
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707
ethyl 2-[(3,5-dimethylphenyl)methyl]-2-methylbut-3-enoate
CID 102639297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate (CID 106488690) is ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate is CCOC(=O)C(CN)(Cc1cc(C)cc(C)c1)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate?
The InChIKey is RGJLFWOFKSNKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-20-16(19)17(11-18,12(2)3)10-15-8-13(4)7-14(5)9-15/h7-9,12H,6,10-11,18H2,1-5H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate has a molecular weight of 277.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 106488690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).