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

C13H22BrN3S — CID 62545505

IUPAC1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
SMILESCN1CCCC(N(C)C(CN)c2cc(Br)cs2)C1
InChIInChI=1S/C13H22BrN3S/c1-16-5-3-4-11(8-16)17(2)12(7-15)13-6-10(14)9-18-13/h6,9,11-12H,3-5,7-8,15H2,1-2H3
InChIKeyQMYXBMWUINHDRR-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.54
Rot. Bonds4

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

1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine (PubChem CID 62545505) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
PubChem CID62545505
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
SMILESCN1CCCC(N(C)C(CN)c2cc(Br)cs2)C1
InChIInChI=1S/C13H22BrN3S/c1-16-5-3-4-11(8-16)17(2)12(7-15)13-6-10(14)9-18-13/h6,9,11-12H,3-5,7-8,15H2,1-2H3
InChIKeyQMYXBMWUINHDRR-UHFFFAOYSA-N
XLogP2.54
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(1-methylpiperidin-3-yl)butane-1,2-diamine
CID 62546211
1-(4-bromo-2-fluorophenyl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545332
N-methyl-N-(1-methylpiperidin-3-yl)-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 62546573
N-methyl-N-(1-methylpiperidin-3-yl)-1-phenylethane-1,2-diamine
CID 62546739
1-(2,3-difluorophenyl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 63669450
1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 102838105
2-(4-bromothiophen-2-yl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 43123632
1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol
CID 114948208
2-(4-bromothiophen-2-yl)-2-(2,4-dimethylpiperazin-1-yl)ethanamine
CID 114086348
1-(4-bromothiophen-2-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905160
N-[2-(2-aminoethyl)-5-bromophenyl]-N,1-dimethylpiperidin-3-amine
CID 63782253
1-N-methyl-1-N-(1-methylpiperidin-3-yl)-1-thiophen-2-ylpropane-1,2-diamine
CID 62547450

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine (CID 62545505) is 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine is CN1CCCC(N(C)C(CN)c2cc(Br)cs2)C1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine?
The InChIKey is QMYXBMWUINHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-16-5-3-4-11(8-16)17(2)12(7-15)13-6-10(14)9-18-13/h6,9,11-12H,3-5,7-8,15H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine?
1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine has a molecular weight of 332.31 g/mol, XLogP of 2.54, 4 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)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 62545505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).