ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate

C16H24FNO2 — CID 106488682

IUPACethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1cc(F)ccc1C)C(C)C
InChIInChI=1S/C16H24FNO2/c1-5-20-15(19)16(10-18,11(2)3)9-13-8-14(17)7-6-12(13)4/h6-8,11H,5,9-10,18H2,1-4H3
InChIKeyZURVXNWIBYJZCU-UHFFFAOYSA-N
MW281.37 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate

ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate (PubChem CID 106488682) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
PubChem CID106488682
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Nameethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1cc(F)ccc1C)C(C)C
InChIInChI=1S/C16H24FNO2/c1-5-20-15(19)16(10-18,11(2)3)9-13-8-14(17)7-6-12(13)4/h6-8,11H,5,9-10,18H2,1-4H3
InChIKeyZURVXNWIBYJZCU-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
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
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
1-amino-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105372977
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510
2-[(5-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-ol
CID 105375980
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
CID 106488224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate (CID 106488682) is ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate is CCOC(=O)C(CN)(Cc1cc(F)ccc1C)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate?
The InChIKey is ZURVXNWIBYJZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-5-20-15(19)16(10-18,11(2)3)9-13-8-14(17)7-6-12(13)4/h6-8,11H,5,9-10,18H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate has a molecular weight of 281.37 g/mol, XLogP of 2.84, 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-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 106488682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).