N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine

C16H22BrN3S — CID 105073535

IUPACN-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine
SMILESCN(Cc1csc(Br)c1)c1cnccc1CNC(C)(C)C
InChIInChI=1S/C16H22BrN3S/c1-16(2,3)19-8-13-5-6-18-9-14(13)20(4)10-12-7-15(17)21-11-12/h5-7,9,11,19H,8,10H2,1-4H3
InChIKeyIPSBPWPIZDMULK-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.43
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine

N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine (PubChem CID 105073535) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine
PubChem CID105073535
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine
SMILESCN(Cc1csc(Br)c1)c1cnccc1CNC(C)(C)C
InChIInChI=1S/C16H22BrN3S/c1-16(2,3)19-8-13-5-6-18-9-14(13)20(4)10-12-7-15(17)21-11-12/h5-7,9,11,19H,8,10H2,1-4H3
InChIKeyIPSBPWPIZDMULK-UHFFFAOYSA-N
XLogP4.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine (CID 105073535) is N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine is CN(Cc1csc(Br)c1)c1cnccc1CNC(C)(C)C.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine?
The InChIKey is IPSBPWPIZDMULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-16(2,3)19-8-13-5-6-18-9-14(13)20(4)10-12-7-15(17)21-11-12/h5-7,9,11,19H,8,10H2,1-4H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine?
N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine has a molecular weight of 368.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylpyridin-3-amine is sourced from PubChem (CID 105073535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).