1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine

C15H26BrN3S — CID 62546211

IUPAC1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cc(Br)cs1)N(C)C1CCCN(C)C1
InChIInChI=1S/C15H26BrN3S/c1-4-13(17)15(14-8-11(16)10-20-14)19(3)12-6-5-7-18(2)9-12/h8,10,12-13,15H,4-7,9,17H2,1-3H3
InChIKeyQVOUAIRTGYMCSZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine (PubChem CID 62546211) has the molecular formula C15H26BrN3S and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
PubChem CID62546211
Molecular FormulaC15H26BrN3S
Molecular Weight360.37 g/mol
Exact Mass359.10
IUPAC Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cc(Br)cs1)N(C)C1CCCN(C)C1
InChIInChI=1S/C15H26BrN3S/c1-4-13(17)15(14-8-11(16)10-20-14)19(3)12-6-5-7-18(2)9-12/h8,10,12-13,15H,4-7,9,17H2,1-3H3
InChIKeyQVOUAIRTGYMCSZ-UHFFFAOYSA-N
XLogP3.32
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
CID 63404028
1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545505
1-(2-fluorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62545323
1-(3-chlorophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62546916
1-N-methyl-1-N-(1-methylpiperidin-3-yl)-1-pyridin-3-ylbutane-1,2-diamine
CID 62546038
1-N-methyl-1-N-(1-methylpiperidin-3-yl)-1-thiophen-2-ylpropane-1,2-diamine
CID 62547450
1-(4-bromothiophen-2-yl)-1-(4-methylazepan-1-yl)butan-2-amine
CID 63624050
1-(2-bromophenyl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)propane-1,2-diamine
CID 62547273
1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537167
1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrrolidin-3-ol
CID 62941141
2-N-methyl-2-N-(1-methylpiperidin-3-yl)-1-phenylbutane-1,2-diamine
CID 62546230
4-[[[2-amino-1-(4-bromothiophen-2-yl)butyl]-methylamino]methyl]oxan-4-ol
CID 114948344

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine (CID 62546211) is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine is CCC(N)C(c1cc(Br)cs1)N(C)C1CCCN(C)C1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
The InChIKey is QVOUAIRTGYMCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3S/c1-4-13(17)15(14-8-11(16)10-20-14)19(3)12-6-5-7-18(2)9-12/h8,10,12-13,15H,4-7,9,17H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine?
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine has a molecular weight of 360.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine is sourced from PubChem (CID 62546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).