ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate

C16H25NO3 — CID 162639923

IUPACethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCCCCN)cc1
InChIInChI=1S/C16H25NO3/c1-2-19-16(18)11-8-14-6-9-15(10-7-14)20-13-5-3-4-12-17/h6-7,9-10H,2-5,8,11-13,17H2,1H3
InChIKeyLNDQHJGBMLSEGK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.69
Rot. Bonds10

About ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate

ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate (PubChem CID 162639923) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
PubChem CID162639923
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCCCCN)cc1
InChIInChI=1S/C16H25NO3/c1-2-19-16(18)11-8-14-6-9-15(10-7-14)20-13-5-3-4-12-17/h6-7,9-10H,2-5,8,11-13,17H2,1H3
InChIKeyLNDQHJGBMLSEGK-UHFFFAOYSA-N
XLogP2.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.69
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 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
CID 69074158
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate (CID 162639923) is ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate is CCOC(=O)CCc1ccc(OCCCCCN)cc1.
What is the InChIKey of ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate?
The InChIKey is LNDQHJGBMLSEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-19-16(18)11-8-14-6-9-15(10-7-14)20-13-5-3-4-12-17/h6-7,9-10H,2-5,8,11-13,17H2,1H3.
What are the key properties of ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate?
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate is sourced from PubChem (CID 162639923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).