N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine

C12H13BrN2S — CID 60962321

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
SMILESCc1cccc(CNCc2csc(Br)c2)n1
InChIInChI=1S/C12H13BrN2S/c1-9-3-2-4-11(15-9)7-14-6-10-5-12(13)16-8-10/h2-5,8,14H,6-7H2,1H3
InChIKeyLUOFNUWDKPVPQJ-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.50
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine

N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine (PubChem CID 60962321) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
PubChem CID60962321
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
SMILESCc1cccc(CNCc2csc(Br)c2)n1
InChIInChI=1S/C12H13BrN2S/c1-9-3-2-4-11(15-9)7-14-6-10-5-12(13)16-8-10/h2-5,8,14H,6-7H2,1H3
InChIKeyLUOFNUWDKPVPQJ-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine (CID 60962321) is N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine is Cc1cccc(CNCc2csc(Br)c2)n1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine?
The InChIKey is LUOFNUWDKPVPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-9-3-2-4-11(15-9)7-14-6-10-5-12(13)16-8-10/h2-5,8,14H,6-7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-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-[(5-bromothiophen-3-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine is sourced from PubChem (CID 60962321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).