methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate

C16H18BrNO3 — CID 78974983

IUPACmethyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N(C)Cc2ccccc2Br)o1
InChIInChI=1S/C16H18BrNO3/c1-11(14-8-9-15(21-14)16(19)20-3)18(2)10-12-6-4-5-7-13(12)17/h4-9,11H,10H2,1-3H3
InChIKeyYXHQMDNYHZIHRI-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.02
Rot. Bonds5

About methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate (PubChem CID 78974983) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate
PubChem CID78974983
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Namemethyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N(C)Cc2ccccc2Br)o1
InChIInChI=1S/C16H18BrNO3/c1-11(14-8-9-15(21-14)16(19)20-3)18(2)10-12-6-4-5-7-13(12)17/h4-9,11H,10H2,1-3H3
InChIKeyYXHQMDNYHZIHRI-UHFFFAOYSA-N
XLogP4.02
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103722513
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
methyl 5-[1-[(5-chlorothiophen-2-yl)methyl-methylamino]ethyl]furan-2-carboxylate
CID 71897211
methyl 5-[1-[methyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]furan-2-carboxylate
CID 79084264
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]furan-2-carboxylate
CID 79090257
methyl 5-[1-[methyl-[(2-methylcyclopropyl)methyl]amino]ethyl]furan-2-carboxylate
CID 79090070
methyl 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
CID 106947102
2-[(2-bromophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137658
2-[(2-bromophenyl)methyl-methylamino]-N,N-di(propan-2-yl)propanamide
CID 55430697
methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate
CID 115253420

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate (CID 78974983) is methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N(C)Cc2ccccc2Br)o1.
What is the InChIKey of methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate?
The InChIKey is YXHQMDNYHZIHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-11(14-8-9-15(21-14)16(19)20-3)18(2)10-12-6-4-5-7-13(12)17/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 78974983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).