3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine

C13H16BrN3S — CID 114055996

IUPAC3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine
SMILESCC(N)c1cccnc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H16BrN3S/c1-9(15)12-4-3-5-16-13(12)17(2)7-11-6-10(14)8-18-11/h3-6,8-9H,7,15H2,1-2H3
InChIKeyIFCQTDRQLCGYLX-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.56
Rot. Bonds4

About 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine

3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine (PubChem CID 114055996) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine
PubChem CID114055996
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine
SMILESCC(N)c1cccnc1N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H16BrN3S/c1-9(15)12-4-3-5-16-13(12)17(2)7-11-6-10(14)8-18-11/h3-6,8-9H,7,15H2,1-2H3
InChIKeyIFCQTDRQLCGYLX-UHFFFAOYSA-N
XLogP3.56
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 64543755
(1S)-1-[2-[(4-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78936454
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017742
3-[(1R)-1-aminoethyl]-N-methyl-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 114055989
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methylpyrimidine-4,5-diamine
CID 79915755
4-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methylaniline
CID 54984893
1-[4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]ethanol
CID 82969604
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-thiophen-2-ylpropane-1,2-diamine
CID 55021914
2-(4-bromothiophen-2-yl)-1-pyrimidin-2-ylethanamine
CID 62601265
2-(2-aminobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylaniline
CID 63816850
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80904570
N-[(4-bromothiophen-2-yl)methyl]-6-hydrazinyl-N-methyl-5-propylpyrimidin-4-amine
CID 80905130

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine?
The IUPAC name of 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine (CID 114055996) is 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine is CC(N)c1cccnc1N(C)Cc1cc(Br)cs1.
What is the InChIKey of 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine?
The InChIKey is IFCQTDRQLCGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-9(15)12-4-3-5-16-13(12)17(2)7-11-6-10(14)8-18-11/h3-6,8-9H,7,15H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine?
3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine has a molecular weight of 326.26 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 114055996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).