methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate

C14H14ClNO3 — CID 104585879

IUPACmethyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H14ClNO3/c1-18-14(17)11-6-13(19-9-11)8-16-7-10-2-4-12(15)5-3-10/h2-6,9,16H,7-8H2,1H3
InChIKeyVRLMQQSNUXPLJJ-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.01
Rot. Bonds5

About methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate

methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate (PubChem CID 104585879) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
PubChem CID104585879
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Namemethyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H14ClNO3/c1-18-14(17)11-6-13(19-9-11)8-16-7-10-2-4-12(15)5-3-10/h2-6,9,16H,7-8H2,1H3
InChIKeyVRLMQQSNUXPLJJ-UHFFFAOYSA-N
XLogP3.01
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585887
methyl 5-[(pyridin-3-ylmethylamino)methyl]furan-3-carboxylate
CID 104585767
methyl 5-[(2-bromo-4-chloroanilino)methyl]furan-3-carboxylate
CID 104609130
methyl 5-(chloromethyl)furan-3-carboxylate
CID 47002840
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 5-[(2-fluoro-5-methoxyanilino)methyl]furan-3-carboxylate
CID 104585663
methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585912
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]furan-3-carboxylate
CID 106394089
methyl 5-ethylfuran-3-carboxylate
CID 23661323

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate (CID 104585879) is methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNCc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate?
The InChIKey is VRLMQQSNUXPLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-18-14(17)11-6-13(19-9-11)8-16-7-10-2-4-12(15)5-3-10/h2-6,9,16H,7-8H2,1H3.
What are the key properties of methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate?
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate has a molecular weight of 279.72 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104585879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).