methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate

C16H19NO3 — CID 43229669

IUPACmethyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccccc2C(C)C)o1
InChIInChI=1S/C16H19NO3/c1-11(2)13-6-4-5-7-14(13)17-10-12-8-9-15(20-12)16(18)19-3/h4-9,11,17H,10H2,1-3H3
InChIKeyNHFMKGJJSFDAGU-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.80
Rot. Bonds5

About methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate

methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate (PubChem CID 43229669) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
PubChem CID43229669
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccccc2C(C)C)o1
InChIInChI=1S/C16H19NO3/c1-11(2)13-6-4-5-7-14(13)17-10-12-8-9-15(20-12)16(18)19-3/h4-9,11,17H,10H2,1-3H3
InChIKeyNHFMKGJJSFDAGU-UHFFFAOYSA-N
XLogP3.80
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60936456
methyl 5-[[2-(methoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43779846
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylate
CID 43218635
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 115908766
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
CID 53314358
methyl 5-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65314992
methyl 5-[(1-phenylpropylamino)methyl]furan-2-carboxylate
CID 62304868
methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
CID 60699403

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate (CID 43229669) is methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2ccccc2C(C)C)o1.
What is the InChIKey of methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate?
The InChIKey is NHFMKGJJSFDAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(2)13-6-4-5-7-14(13)17-10-12-8-9-15(20-12)16(18)19-3/h4-9,11,17H,10H2,1-3H3.
What are the key properties of methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate?
methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43229669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).