3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one

C13H19BrN2O2S — CID 102837365

IUPAC3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCc1sc(CNCCC(=O)N2CCOCC2)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-12(14)8-11(19-10)9-15-3-2-13(17)16-4-6-18-7-5-16/h8,15H,2-7,9H2,1H3
InChIKeyALZPSJPNYWRXQW-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.16
Rot. Bonds5

About 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one

3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one (PubChem CID 102837365) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
PubChem CID102837365
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCc1sc(CNCCC(=O)N2CCOCC2)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-10-12(14)8-11(19-10)9-15-3-2-13(17)16-4-6-18-7-5-16/h8,15H,2-7,9H2,1H3
InChIKeyALZPSJPNYWRXQW-UHFFFAOYSA-N
XLogP2.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.16
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

2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 102837335
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115684306
3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 106817088
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115633696
5-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]thiophene-3-carboxamide
CID 115735562
3-[(4-bromo-2-fluorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585099
3-[(4-hydroxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112685039
3-bromo-4-methyl-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 115670843
3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115626598
3-[(5-chloro-2-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585143
3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 112698599
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one (CID 102837365) is 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one is Cc1sc(CNCCC(=O)N2CCOCC2)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is ALZPSJPNYWRXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-12(14)8-11(19-10)9-15-3-2-13(17)16-4-6-18-7-5-16/h8,15H,2-7,9H2,1H3.
What are the key properties of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one?
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 347.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 102837365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).