ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate

C15H23NO2 — CID 106488665

IUPACethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H23NO2/c1-4-18-14(17)15(11-16,12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11,16H2,1-3H3
InChIKeyTZPAOTCYQLYBEC-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate

ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate (PubChem CID 106488665) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
PubChem CID106488665
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H23NO2/c1-4-18-14(17)15(11-16,12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11,16H2,1-3H3
InChIKeyTZPAOTCYQLYBEC-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
CID 106488625
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
CID 106488491
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate
CID 162398190
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
2-(aminomethyl)-3-methyl-2-(2-phenylethyl)butanoic acid
CID 106488584
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate (CID 106488665) is ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate is CCOC(=O)C(CN)(Cc1ccccc1)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate?
The InChIKey is TZPAOTCYQLYBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-18-14(17)15(11-16,12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11,16H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate has a molecular weight of 249.35 g/mol, XLogP of 2.39, 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-benzyl-3-methylbutanoate is sourced from PubChem (CID 106488665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).