benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate

C18H21BrN2O3S — CID 107254903

IUPACbenzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(CNCc2sccc2Br)C1
InChIInChI=1S/C18H21BrN2O3S/c19-16-6-9-25-17(16)11-20-10-15-12-21(7-8-23-15)18(22)24-13-14-4-2-1-3-5-14/h1-6,9,15,20H,7-8,10-13H2
InChIKeyQUFFNAYYYLPXDH-UHFFFAOYSA-N
MW425.35 g/mol
LogP3.64
Rot. Bonds6

About benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate

benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate (PubChem CID 107254903) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
PubChem CID107254903
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Namebenzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOC(CNCc2sccc2Br)C1
InChIInChI=1S/C18H21BrN2O3S/c19-16-6-9-25-17(16)11-20-10-15-12-21(7-8-23-15)18(22)24-13-14-4-2-1-3-5-14/h1-6,9,15,20H,7-8,10-13H2
InChIKeyQUFFNAYYYLPXDH-UHFFFAOYSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(1,3-thiazol-2-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107254883
benzyl 2-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107254957
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
benzyl 2-[[(3-methylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107254992
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
N-[(3-bromothiophen-2-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 78960579
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
The IUPAC name of benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate (CID 107254903) is benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
The canonical SMILES for benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate is O=C(OCc1ccccc1)N1CCOC(CNCc2sccc2Br)C1.
What is the InChIKey of benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
The InChIKey is QUFFNAYYYLPXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c19-16-6-9-25-17(16)11-20-10-15-12-21(7-8-23-15)18(22)24-13-14-4-2-1-3-5-14/h1-6,9,15,20H,7-8,10-13H2.
What are the key properties of benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate?
benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate has a molecular weight of 425.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(3-bromothiophen-2-yl)methylamino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 107254903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).