benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate

C18H20Br2N2O3S — CID 107254957

IUPACbenzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(CNCc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C18H20Br2N2O3S/c19-16-8-15(26-17(16)20)10-21-9-14-11-22(6-7-24-14)18(23)25-12-13-4-2-1-3-5-13/h1-5,8,14,21H,6-7,9-12H2
InChIKeyVYLDVKUBFIHEGV-UHFFFAOYSA-N
MW504.24 g/mol
LogP4.40
Rot. Bonds6

About benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate

benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate (PubChem CID 107254957) has the molecular formula C18H20Br2N2O3S and a molecular weight of 504.24 g/mol. Its IUPAC name is benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
PubChem CID107254957
Molecular FormulaC18H20Br2N2O3S
Molecular Weight504.24 g/mol
Exact Mass501.96
IUPAC Namebenzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(CNCc2cc(Br)c(Br)s2)C1
InChIInChI=1S/C18H20Br2N2O3S/c19-16-8-15(26-17(16)20)10-21-9-14-11-22(6-7-24-14)18(23)25-12-13-4-2-1-3-5-13/h1-5,8,14,21H,6-7,9-12H2
InChIKeyVYLDVKUBFIHEGV-UHFFFAOYSA-N
XLogP4.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107254903
benzyl 2-[[(3-methylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107254992
benzyl 2-[(1,3-thiazol-2-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107254883
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl 2-[[(3-methoxy-3-methylbutyl)amino]methyl]morpholine-4-carboxylate
CID 107254946
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid
CID 165453803
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
benzyl 2-[[(3-methylcyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107254987

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
The IUPAC name of benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate (CID 107254957) is benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
The canonical SMILES for benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate is O=C(OCc1ccccc1)N1CCOC(CNCc2cc(Br)c(Br)s2)C1.
What is the InChIKey of benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
The InChIKey is VYLDVKUBFIHEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2N2O3S/c19-16-8-15(26-17(16)20)10-21-9-14-11-22(6-7-24-14)18(23)25-12-13-4-2-1-3-5-13/h1-5,8,14,21H,6-7,9-12H2.
What are the key properties of benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate has a molecular weight of 504.24 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 107254957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).