methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate

C15H16BrNO3 — CID 102766785

IUPACmethyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@H](C)c2ccco2)c(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-10(14-4-3-7-20-14)17-9-12-6-5-11(8-13(12)16)15(18)19-2/h3-8,10,17H,9H2,1-2H3/t10-/m1/s1
InChIKeyJLTLZGFKBYVUDG-SNVBAGLBSA-N
MW338.20 g/mol
LogP3.68
Rot. Bonds5

About methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate

methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate (PubChem CID 102766785) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
PubChem CID102766785
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN[C@H](C)c2ccco2)c(Br)c1
InChIInChI=1S/C15H16BrNO3/c1-10(14-4-3-7-20-14)17-9-12-6-5-11(8-13(12)16)15(18)19-2/h3-8,10,17H,9H2,1-2H3/t10-/m1/s1
InChIKeyJLTLZGFKBYVUDG-SNVBAGLBSA-N
XLogP3.68
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]furan-2-carboxylate
CID 81402967
(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403898
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
CID 102766625

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate (CID 102766785) is methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN[C@H](C)c2ccco2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
The InChIKey is JLTLZGFKBYVUDG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10(14-4-3-7-20-14)17-9-12-6-5-11(8-13(12)16)15(18)19-2/h3-8,10,17H,9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate?
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate has a molecular weight of 338.20 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 102766785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).