N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C11H13Br2N3S — CID 103005329

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C11H13Br2N3S/c1-16-8(3-5-15-16)2-4-14-7-9-6-10(12)11(13)17-9/h3,5-6,14H,2,4,7H2,1H3
InChIKeyHMUZBZYXFNBFAV-UHFFFAOYSA-N
MW379.12 g/mol
LogP3.34
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 103005329) has the molecular formula C11H13Br2N3S and a molecular weight of 379.12 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID103005329
Molecular FormulaC11H13Br2N3S
Molecular Weight379.12 g/mol
Exact Mass376.92
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C11H13Br2N3S/c1-16-8(3-5-15-16)2-4-14-7-9-6-10(12)11(13)17-9/h3,5-6,14H,2,4,7H2,1H3
InChIKeyHMUZBZYXFNBFAV-UHFFFAOYSA-N
XLogP3.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromofuran-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694494
N-[(3-bromophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694451
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106047111
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 102835730
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104879651
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
2-(2-methylpyrazol-3-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
CID 103001687
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 103005329) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is HMUZBZYXFNBFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3S/c1-16-8(3-5-15-16)2-4-14-7-9-6-10(12)11(13)17-9/h3,5-6,14H,2,4,7H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 379.12 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 103005329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).