2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine

C12H19BrN2S — CID 116679722

IUPAC2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine
SMILESCC(CN(C)Cc1csc(Br)c1)C1CNC1
InChIInChI=1S/C12H19BrN2S/c1-9(11-4-14-5-11)6-15(2)7-10-3-12(13)16-8-10/h3,8-9,11,14H,4-7H2,1-2H3
InChIKeyXFHFFERPCBPPFD-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.80
Rot. Bonds5

About 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine

2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine (PubChem CID 116679722) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine
PubChem CID116679722
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine
SMILESCC(CN(C)Cc1csc(Br)c1)C1CNC1
InChIInChI=1S/C12H19BrN2S/c1-9(11-4-14-5-11)6-15(2)7-10-3-12(13)16-8-10/h3,8-9,11,14H,4-7H2,1-2H3
InChIKeyXFHFFERPCBPPFD-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-cyclopentylpropan-2-ol
CID 103159866
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62461899
1-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chloropropan-2-ol
CID 112561425
N-[(5-bromothiophen-3-yl)methyl]-N'-tert-butyl-N,2-dimethylpropane-1,3-diamine
CID 62462074
3-[(5-bromothiophen-3-yl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910061
1-(5-bromothiophen-3-yl)-N-methyl-N-[(3-propan-2-ylpyrrolidin-3-yl)methyl]methanamine
CID 106981793
3-[(5-bromothiophen-3-yl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62618148
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclopentan-1-amine
CID 66009049
4-[(5-bromothiophen-3-yl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66452184
methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
CID 65473228
2-(azetidin-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 116679986
1-(5-bromothiophen-3-yl)-N-methyl-N-[[1-(methylaminomethyl)cyclopentyl]methyl]methanamine
CID 62258974

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine (CID 116679722) is 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine is CC(CN(C)Cc1csc(Br)c1)C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine?
The InChIKey is XFHFFERPCBPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-9(11-4-14-5-11)6-15(2)7-10-3-12(13)16-8-10/h3,8-9,11,14H,4-7H2,1-2H3.
What are the key properties of 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine?
2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine has a molecular weight of 303.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 116679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).