ethyl 2-[4-(3-aminopropoxy)phenyl]acetate

C13H19NO3 — CID 162639938

IUPACethyl 2-[4-(3-aminopropoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCCCN)cc1
InChIInChI=1S/C13H19NO3/c1-2-16-13(15)10-11-4-6-12(7-5-11)17-9-3-8-14/h4-7H,2-3,8-10,14H2,1H3
InChIKeyDFBZIJSZNVLXOD-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds7

About ethyl 2-[4-(3-aminopropoxy)phenyl]acetate

ethyl 2-[4-(3-aminopropoxy)phenyl]acetate (PubChem CID 162639938) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-[4-(3-aminopropoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-aminopropoxy)phenyl]acetate
PubChem CID162639938
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-[4-(3-aminopropoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OCCCN)cc1
InChIInChI=1S/C13H19NO3/c1-2-16-13(15)10-11-4-6-12(7-5-11)17-9-3-8-14/h4-7H,2-3,8-10,14H2,1H3
InChIKeyDFBZIJSZNVLXOD-UHFFFAOYSA-N
XLogP1.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
CID 58447889
CID 58447889
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 2-[[2-(4-dodecoxyphenyl)acetyl]-methylamino]acetate
CID 14477214
2-(4-ethoxyphenoxy)ethyl 2-(4-acetamidophenyl)acetate
CID 8610737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-aminopropoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-aminopropoxy)phenyl]acetate (CID 162639938) is ethyl 2-[4-(3-aminopropoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-aminopropoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-aminopropoxy)phenyl]acetate is CCOC(=O)Cc1ccc(OCCCN)cc1.
What is the InChIKey of ethyl 2-[4-(3-aminopropoxy)phenyl]acetate?
The InChIKey is DFBZIJSZNVLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-16-13(15)10-11-4-6-12(7-5-11)17-9-3-8-14/h4-7H,2-3,8-10,14H2,1H3.
What are the key properties of ethyl 2-[4-(3-aminopropoxy)phenyl]acetate?
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate has a molecular weight of 237.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-aminopropoxy)phenyl]acetate is sourced from PubChem (CID 162639938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).