methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate

C15H16BrNO3 — CID 102766549

IUPACmethyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccco2)c(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-19-15(18)11-4-5-12(14(16)9-11)10-17-7-6-13-3-2-8-20-13/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyAFADPHXPXFFLDA-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.16
Rot. Bonds6

About methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate

methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate (PubChem CID 102766549) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
PubChem CID102766549
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccco2)c(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-19-15(18)11-4-5-12(14(16)9-11)10-17-7-6-13-3-2-8-20-13/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyAFADPHXPXFFLDA-UHFFFAOYSA-N
XLogP3.16
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.16
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

methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate (CID 102766549) is methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCc2ccco2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate?
The InChIKey is AFADPHXPXFFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-19-15(18)11-4-5-12(14(16)9-11)10-17-7-6-13-3-2-8-20-13/h2-5,8-9,17H,6-7,10H2,1H3.
What are the key properties of methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate?
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate has a molecular weight of 338.20 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 102766549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).