N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine

C12H13BrN2S — CID 114698668

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
SMILESCc1cnccc1CNCc1cc(Br)cs1
InChIInChI=1S/C12H13BrN2S/c1-9-5-14-3-2-10(9)6-15-7-12-4-11(13)8-16-12/h2-5,8,15H,6-7H2,1H3
InChIKeyBTDBQPAGEUGQAJ-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.50
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine (PubChem CID 114698668) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
PubChem CID114698668
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
SMILESCc1cnccc1CNCc1cc(Br)cs1
InChIInChI=1S/C12H13BrN2S/c1-9-5-14-3-2-10(9)6-15-7-12-4-11(13)8-16-12/h2-5,8,15H,6-7H2,1H3
InChIKeyBTDBQPAGEUGQAJ-UHFFFAOYSA-N
XLogP3.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 28833082
N-[(4-bromothiophen-2-yl)methyl]-1-pyridin-3-ylmethanamine
CID 28833084
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681
2-(4-bromothiophen-2-yl)-1-(4-methyl-3-pyridinyl)ethanone
CID 114877646
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698588
3-[[(3-methyl-4-pyridinyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103267005
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
N-[(6-bromo-2-pyridinyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114698840
N-[(4-methyl-3-pyridinyl)methyl]-1-(4-thiophen-2-ylthiophen-2-yl)methanamine
CID 114955043
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699523

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine (CID 114698668) is N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine is Cc1cnccc1CNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
The InChIKey is BTDBQPAGEUGQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-9-5-14-3-2-10(9)6-15-7-12-4-11(13)8-16-12/h2-5,8,15H,6-7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine has a molecular weight of 297.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine is sourced from PubChem (CID 114698668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).