ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate

C15H22ClNO3 — CID 114322013

IUPACethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C15H22ClNO3/c1-4-11(17)9-12-13(16)7-6-8-14(12)20-10(3)15(18)19-5-2/h6-8,10-11H,4-5,9,17H2,1-3H3
InChIKeyFDKPCXAHJIQQGO-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.95
Rot. Bonds7

About ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate

ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate (PubChem CID 114322013) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
PubChem CID114322013
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(Cl)c1CC(N)CC
InChIInChI=1S/C15H22ClNO3/c1-4-11(17)9-12-13(16)7-6-8-14(12)20-10(3)15(18)19-5-2/h6-8,10-11H,4-5,9,17H2,1-3H3
InChIKeyFDKPCXAHJIQQGO-UHFFFAOYSA-N
XLogP2.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-prop-2-ynylpropanamide
CID 114322096
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515
1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005
ethyl 2-(2,6-dichlorophenoxy)propanoate
CID 13177850
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
CID 63326295
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
3-[2-(2-aminobutyl)-3-chlorophenoxy]-N-methylpropanamide
CID 114322156
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide
CID 114322009
1-[2-chloro-6-(2-fluorophenoxy)phenyl]butan-2-amine
CID 63817705
1-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969
1-[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]butan-2-amine
CID 113277161
ethyl 2-[2-(2-aminopropyl)-3-chlorophenoxy]acetate
CID 114321887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate?
The IUPAC name of ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate (CID 114322013) is ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate is CCOC(=O)C(C)Oc1cccc(Cl)c1CC(N)CC.
What is the InChIKey of ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate?
The InChIKey is FDKPCXAHJIQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-11(17)9-12-13(16)7-6-8-14(12)20-10(3)15(18)19-5-2/h6-8,10-11H,4-5,9,17H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate?
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate has a molecular weight of 299.80 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate is sourced from PubChem (CID 114322013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).