ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate

C18H29NO5 — CID 159171684

IUPACethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CN)cc1.CCOC(=O)CC
InChIInChI=1S/C13H19NO3.C5H10O2/c1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11;1-3-5(6)7-4-2/h5-8H,4,9,14H2,1-3H3;3-4H2,1-2H3
InChIKeyKLTNZKFDACXOPE-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate

ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate (PubChem CID 159171684) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
PubChem CID159171684
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nameethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CN)cc1.CCOC(=O)CC
InChIInChI=1S/C13H19NO3.C5H10O2/c1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11;1-3-5(6)7-4-2/h5-8H,4,9,14H2,1-3H3;3-4H2,1-2H3
InChIKeyKLTNZKFDACXOPE-UHFFFAOYSA-N
XLogP2.83
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
[4-(aminomethyl)phenyl] propanoate
CID 23063742
ethyl 2-[4-[5-(2-aminoethyl)-2-pyridinyl]phenoxy]-2-methylpropanoate
CID 58148701
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate?
The IUPAC name of ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate (CID 159171684) is ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate is CCOC(=O)C(C)(C)Oc1ccc(CN)cc1.CCOC(=O)CC.
What is the InChIKey of ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate?
The InChIKey is KLTNZKFDACXOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C5H10O2/c1-4-16-12(15)13(2,3)17-11-7-5-10(9-14)6-8-11;1-3-5(6)7-4-2/h5-8H,4,9,14H2,1-3H3;3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate?
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate has a molecular weight of 339.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate is sourced from PubChem (CID 159171684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).