methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate

C17H21NO3 — CID 43234815

IUPACmethyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
SMILESCCCC(NCc1ccoc1C(=O)OC)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-7-15(13-8-5-4-6-9-13)18-12-14-10-11-21-16(14)17(19)20-2/h4-6,8-11,15,18H,3,7,12H2,1-2H3
InChIKeyZUELVEMETKQHAE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate

methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate (PubChem CID 43234815) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
PubChem CID43234815
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
SMILESCCCC(NCc1ccoc1C(=O)OC)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-7-15(13-8-5-4-6-9-13)18-12-14-10-11-21-16(14)17(19)20-2/h4-6,8-11,15,18H,3,7,12H2,1-2H3
InChIKeyZUELVEMETKQHAE-UHFFFAOYSA-N
XLogP3.70
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]furan-2-carboxylate
CID 103922966
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
methyl 3-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65315678
methyl 3-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]furan-2-carboxylate
CID 102673425
methyl 3-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]furan-2-carboxylate
CID 103923910
methyl 3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]furan-2-carboxylate
CID 81402967
methyl 3-[(phenylmethoxyamino)methyl]furan-2-carboxylate
CID 82709261
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60935939
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367682
N-[(3-methylfuran-2-yl)methyl]-1-phenylbutan-1-amine
CID 115651539
methyl 3-[[1-(dimethylamino)propan-2-ylamino]methyl]furan-2-carboxylate
CID 82945092

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate (CID 43234815) is methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate is CCCC(NCc1ccoc1C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
The InChIKey is ZUELVEMETKQHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-7-15(13-8-5-4-6-9-13)18-12-14-10-11-21-16(14)17(19)20-2/h4-6,8-11,15,18H,3,7,12H2,1-2H3.
What are the key properties of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43234815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).