ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate

C14H21NO3 — CID 78996836

IUPACethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc([C@@H](C)N)c1
InChIInChI=1S/C14H21NO3/c1-4-13(14(16)17-5-2)18-12-8-6-7-11(9-12)10(3)15/h6-10,13H,4-5,15H2,1-3H3/t10-,13?/m1/s1
InChIKeyLLISSTAMRWERHJ-VUUHIHSGSA-N
MW251.33 g/mol
LogP2.43
Rot. Bonds6

About ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate

ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate (PubChem CID 78996836) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
PubChem CID78996836
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc([C@@H](C)N)c1
InChIInChI=1S/C14H21NO3/c1-4-13(14(16)17-5-2)18-12-8-6-7-11(9-12)10(3)15/h6-10,13H,4-5,15H2,1-3H3/t10-,13?/m1/s1
InChIKeyLLISSTAMRWERHJ-VUUHIHSGSA-N
XLogP2.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
(1S)-1-[3-[(2S)-butan-2-yl]oxyphenyl]ethanamine
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ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 64669104
2-(3-propan-2-ylphenoxy)butanehydrazide
CID 55213791
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-(methylamino)-2-(3-propan-2-yloxyphenyl)acetate
CID 61212076
1-[3-(3,3-dimethylbutan-2-yloxy)phenyl]ethanamine
CID 117052163
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
1-(3-octan-2-yloxyphenyl)ethanamine
CID 79168344
2-[3-(1-aminoethyl)phenoxy]-N-methylpropanamide
CID 43116403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate?
The IUPAC name of ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate (CID 78996836) is ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate is CCOC(=O)C(CC)Oc1cccc([C@@H](C)N)c1.
What is the InChIKey of ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate?
The InChIKey is LLISSTAMRWERHJ-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-13(14(16)17-5-2)18-12-8-6-7-11(9-12)10(3)15/h6-10,13H,4-5,15H2,1-3H3/t10-,13?/m1/s1.
What are the key properties of ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate?
ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate has a molecular weight of 251.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate is sourced from PubChem (CID 78996836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).