ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate

C15H22ClNO3 — CID 64662197

IUPACethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-4-13(15(18)19-5-2)20-14-7-6-11(8-10(3)17)9-12(14)16/h6-7,9-10,13H,4-5,8,17H2,1-3H3
InChIKeyFSHMWASUCSKERL-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.95
Rot. Bonds7

About ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate

ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate (PubChem CID 64662197) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
PubChem CID64662197
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C15H22ClNO3/c1-4-13(15(18)19-5-2)20-14-7-6-11(8-10(3)17)9-12(14)16/h6-7,9-10,13H,4-5,8,17H2,1-3H3
InChIKeyFSHMWASUCSKERL-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

ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-[[2-(2-aminopropyl)-6-methyl-3-pyridinyl]oxy]butanoate
CID 79168999
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
2-[4-(2-aminoethyl)-2-chlorophenoxy]butanoic acid
CID 64661993
2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
CID 64669712
2-[2-chloro-4-(ethylaminomethyl)phenoxy]butanamide
CID 55132192
ethyl 2-[5-(hydroxymethyl)-2-methoxyphenoxy]butanoate
CID 64662769
1-[3-chloro-4-(3-ethoxypropoxy)phenyl]propan-2-amine
CID 65180611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate?
The IUPAC name of ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate (CID 64662197) is ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate is CCOC(=O)C(CC)Oc1ccc(CC(C)N)cc1Cl.
What is the InChIKey of ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate?
The InChIKey is FSHMWASUCSKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-13(15(18)19-5-2)20-14-7-6-11(8-10(3)17)9-12(14)16/h6-7,9-10,13H,4-5,8,17H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate?
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate 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-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate is sourced from PubChem (CID 64662197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).