ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate

C11H16ClNO3 — CID 60696105

IUPACethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(Cl)o1
InChIInChI=1S/C11H16ClNO3/c1-2-15-11(14)4-3-7-13-8-9-5-6-10(12)16-9/h5-6,13H,2-4,7-8H2,1H3
InChIKeyISWJYFOWRYHSOT-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.37
Rot. Bonds7

About ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate

ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate (PubChem CID 60696105) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate
PubChem CID60696105
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Nameethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(Cl)o1
InChIInChI=1S/C11H16ClNO3/c1-2-15-11(14)4-3-7-13-8-9-5-6-10(12)16-9/h5-6,13H,2-4,7-8H2,1H3
InChIKeyISWJYFOWRYHSOT-UHFFFAOYSA-N
XLogP2.37
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.37
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

4-[(5-chlorofuran-2-yl)methylamino]-N,N-dimethylbutanamide;hydrochloride
CID 115595769
N-[(5-chlorofuran-2-yl)methyl]-4-ethoxybutan-1-amine;hydrochloride
CID 115584528
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
N-[(5-chlorofuran-2-yl)methyl]-3-methoxypropan-1-amine
CID 60662772
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
3-butoxy-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 115572603
5-[(5-chlorofuran-2-yl)methylamino]pentan-2-ol
CID 107267883
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
ethyl 4-[(2,6-difluorophenyl)methylamino]butanoate
CID 64579101
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
2-[3-[(5-chlorofuran-2-yl)methylamino]propoxy]ethanol
CID 103992501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate (CID 60696105) is ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(Cl)o1.
What is the InChIKey of ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate?
The InChIKey is ISWJYFOWRYHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-2-15-11(14)4-3-7-13-8-9-5-6-10(12)16-9/h5-6,13H,2-4,7-8H2,1H3.
What are the key properties of ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate?
ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate has a molecular weight of 245.71 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chlorofuran-2-yl)methylamino]butanoate is sourced from PubChem (CID 60696105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).