1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

C13H16BrN3S — CID 115380316

IUPAC1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cccnc1)C(CN)c1sccc1Br
InChIInChI=1S/C13H16BrN3S/c1-17(9-10-3-2-5-16-8-10)12(7-15)13-11(14)4-6-18-13/h2-6,8,12H,7,9,15H2,1H3
InChIKeyXYILSULHOXPBIY-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.04
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 115380316) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
PubChem CID115380316
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCN(Cc1cccnc1)C(CN)c1sccc1Br
InChIInChI=1S/C13H16BrN3S/c1-17(9-10-3-2-5-16-8-10)12(7-15)13-11(14)4-6-18-13/h2-6,8,12H,7,9,15H2,1H3
InChIKeyXYILSULHOXPBIY-UHFFFAOYSA-N
XLogP3.04
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563265
1-(4,5-dibromofuran-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62085053
1-(1-benzothiophen-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62698310
N-methyl-1-(5-methylfuran-2-yl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563212
N-methyl-N-(pyridin-3-ylmethyl)-1-pyrimidin-4-ylethane-1,2-diamine
CID 63986235
2-N,3,3-trimethyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 61324757
1-(3-bromothiophen-2-yl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 115380506
1-(2-chloro-6-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563267
N-methyl-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 43563998
1-(3-bromothiophen-2-yl)-N,N-diethylethane-1,2-diamine
CID 115380264
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 114453263
N-methyl-N-[(4-methylphenyl)methyl]-1-pyridin-3-ylethane-1,2-diamine
CID 43211751

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 115380316) is 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is CN(Cc1cccnc1)C(CN)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is XYILSULHOXPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17(9-10-3-2-5-16-8-10)12(7-15)13-11(14)4-6-18-13/h2-6,8,12H,7,9,15H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 326.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 115380316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).