ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate

C16H23F2NO2 — CID 106490314

IUPACethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate
SMILESCCOC(=O)C(CN)(CCC(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C16H23F2NO2/c1-4-21-15(20)16(10-19,6-5-11(2)3)12-7-13(17)9-14(18)8-12/h7-9,11H,4-6,10,19H2,1-3H3
InChIKeyCTWGKLGYMAJFQQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate

ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate (PubChem CID 106490314) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate
PubChem CID106490314
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nameethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate
SMILESCCOC(=O)C(CN)(CCC(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C16H23F2NO2/c1-4-21-15(20)16(10-19,6-5-11(2)3)12-7-13(17)9-14(18)8-12/h7-9,11H,4-6,10,19H2,1-3H3
InChIKeyCTWGKLGYMAJFQQ-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 216867
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CID 216866
Nortilidine
CID 162321
Ethyl beta-amino-4-fluoro-alpha-(1-methylethyl)benzenebutanoate
CID 4327971
Ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CID 526668
Butyric acid, 4-amino-2-phenyl-, ethyl ester, hydrochloride
CID 48188
Ethyl 3-amino-2-benzylpropanoate
CID 19611763
Methyl 3-amino-2-phenylpropanoate hydrochloride
CID 42614489
CID 16194369
CID 16194369
Bisnortilidin
CID 521475
Ethyl 3-amino-2-phenylpropanoate hydrochloride
CID 15915818
R)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 67105981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate (CID 106490314) is ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate is CCOC(=O)C(CN)(CCC(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate?
The InChIKey is CTWGKLGYMAJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-4-21-15(20)16(10-19,6-5-11(2)3)12-7-13(17)9-14(18)8-12/h7-9,11H,4-6,10,19H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate?
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methylhexanoate has a molecular weight of 299.36 g/mol, XLogP of 3.16, 7 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-difluorophenyl)-5-methylhexanoate is sourced from PubChem (CID 106490314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).