ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate

C16H23NO3 — CID 64579498

IUPACethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H23NO3/c1-3-19-16(18)5-4-9-17-12(2)13-6-7-15-14(11-13)8-10-20-15/h6-7,11-12,17H,3-5,8-10H2,1-2H3
InChIKeyKJOSQDKPKNAGEY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds7

About ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate

ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate (PubChem CID 64579498) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate
PubChem CID64579498
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H23NO3/c1-3-19-16(18)5-4-9-17-12(2)13-6-7-15-14(11-13)8-10-20-15/h6-7,11-12,17H,3-5,8-10H2,1-2H3
InChIKeyKJOSQDKPKNAGEY-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
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

2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]acetamide
CID 43754741
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43771401
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
2-[2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethoxy]ethanol
CID 43771488
methyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)propylamino]propanoate
CID 43774755
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010
ethyl N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]carbamate
CID 71803417
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115718022
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]propanamide
CID 43777118
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-N-(2-methylpropyl)acetamide
CID 115900436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate?
The IUPAC name of ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate (CID 64579498) is ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate?
The canonical SMILES for ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate is CCOC(=O)CCCNC(C)c1ccc2c(c1)CCO2.
What is the InChIKey of ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate?
The InChIKey is KJOSQDKPKNAGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-19-16(18)5-4-9-17-12(2)13-6-7-15-14(11-13)8-10-20-15/h6-7,11-12,17H,3-5,8-10H2,1-2H3.
What are the key properties of ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate?
ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate is sourced from PubChem (CID 64579498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).