ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate

C16H23ClN2O3 — CID 137380571

IUPACethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate
SMILESCCOC(=O)C(CCOc1ccc(Cl)cc1)N1CC(CN)C1
InChIInChI=1S/C16H23ClN2O3/c1-2-21-16(20)15(19-10-12(9-18)11-19)7-8-22-14-5-3-13(17)4-6-14/h3-6,12,15H,2,7-11,18H2,1H3
InChIKeyWIMZBAIIELXVJI-UHFFFAOYSA-N
MW326.82 g/mol
LogP1.93
Rot. Bonds8

About ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate

ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate (PubChem CID 137380571) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate
PubChem CID137380571
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nameethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate
SMILESCCOC(=O)C(CCOc1ccc(Cl)cc1)N1CC(CN)C1
InChIInChI=1S/C16H23ClN2O3/c1-2-21-16(20)15(19-10-12(9-18)11-19)7-8-22-14-5-3-13(17)4-6-14/h3-6,12,15H,2,7-11,18H2,1H3
InChIKeyWIMZBAIIELXVJI-UHFFFAOYSA-N
XLogP1.93
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate?
The IUPAC name of ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate (CID 137380571) is ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate is CCOC(=O)C(CCOc1ccc(Cl)cc1)N1CC(CN)C1.
What is the InChIKey of ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate?
The InChIKey is WIMZBAIIELXVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-2-21-16(20)15(19-10-12(9-18)11-19)7-8-22-14-5-3-13(17)4-6-14/h3-6,12,15H,2,7-11,18H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate?
ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate has a molecular weight of 326.82 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)azetidin-1-yl]-4-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 137380571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).