methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate

C13H22N2O3 — CID 103235987

IUPACmethyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCN(C)C)o1
InChIInChI=1S/C13H22N2O3/c1-10(14-8-5-9-15(2)3)11-6-7-12(18-11)13(16)17-4/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyHYINDCFTMZIPLP-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.67
Rot. Bonds7

About methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate (PubChem CID 103235987) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
PubChem CID103235987
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCN(C)C)o1
InChIInChI=1S/C13H22N2O3/c1-10(14-8-5-9-15(2)3)11-6-7-12(18-11)13(16)17-4/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyHYINDCFTMZIPLP-UHFFFAOYSA-N
XLogP1.67
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
CID 103266742
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
CID 103245031
methyl 5-[1-[[3-oxo-3-(propylamino)propyl]amino]ethyl]furan-2-carboxylate
CID 103246824
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-[1-[(1-methoxycyclobutyl)methylamino]ethyl]furan-2-carboxylate
CID 114120002

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate (CID 103235987) is methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCCCN(C)C)o1.
What is the InChIKey of methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate?
The InChIKey is HYINDCFTMZIPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(14-8-5-9-15(2)3)11-6-7-12(18-11)13(16)17-4/h6-7,10,14H,5,8-9H2,1-4H3.
What are the key properties of methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 103235987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).