N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine

C12H16BrN3S — CID 106047111

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCCc1ccc(Br)s1
InChIInChI=1S/C12H16BrN3S/c1-16-10(5-9-15-16)4-7-14-8-6-11-2-3-12(13)17-11/h2-3,5,9,14H,4,6-8H2,1H3
InChIKeyNYUFDBJBBRCXBD-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 106047111) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID106047111
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCCc1ccc(Br)s1
InChIInChI=1S/C12H16BrN3S/c1-16-10(5-9-15-16)4-7-14-8-6-11-2-3-12(13)17-11/h2-3,5,9,14H,4,6-8H2,1H3
InChIKeyNYUFDBJBBRCXBD-UHFFFAOYSA-N
XLogP2.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.62
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

2-(5-bromothiophen-2-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 106047077
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
5-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]thiophene-2-carboxamide
CID 104693703
4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106844750
4-[2-(2-methylpyrazol-3-yl)ethylamino]butan-1-ol
CID 103005787
2-(2-methylpyrazol-3-yl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 103002048
N',N'-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propane-1,3-diamine
CID 103000722
6-[2-(2-methylpyrazol-3-yl)ethylamino]hexan-1-ol
CID 107703692
2-(1-methylpyrazol-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 114143932
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
1-(5-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007478

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 106047111) is N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCCc1ccc(Br)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is NYUFDBJBBRCXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-16-10(5-9-15-16)4-7-14-8-6-11-2-3-12(13)17-11/h2-3,5,9,14H,4,6-8H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 314.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 106047111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).