1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine

C12H16BrN3S — CID 55181842

IUPAC1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine
SMILESCCC(N)Cc1nccn1Cc1sccc1Br
InChIInChI=1S/C12H16BrN3S/c1-2-9(14)7-12-15-4-5-16(12)8-11-10(13)3-6-17-11/h3-6,9H,2,7-8,14H2,1H3
InChIKeyMJTXHYTXGWWJHB-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.04
Rot. Bonds5

About 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine

1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine (PubChem CID 55181842) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine
PubChem CID55181842
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine
SMILESCCC(N)Cc1nccn1Cc1sccc1Br
InChIInChI=1S/C12H16BrN3S/c1-2-9(14)7-12-15-4-5-16(12)8-11-10(13)3-6-17-11/h3-6,9H,2,7-8,14H2,1H3
InChIKeyMJTXHYTXGWWJHB-UHFFFAOYSA-N
XLogP3.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]propan-2-amine
CID 63095648
[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]methanol
CID 62222283
1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]butan-2-amine
CID 63097057
1-[1-[(2-methylphenyl)methyl]imidazol-2-yl]butan-2-amine
CID 55181659
1-[1-(2-thiophen-2-ylethyl)imidazol-2-yl]butan-2-amine
CID 55235170
1-[(3-bromothiophen-2-yl)methyl]-N-(2-methylpropyl)imidazol-2-amine
CID 106577763
1-[1-(2,2-difluoroethyl)imidazol-2-yl]butan-2-amine
CID 82009899
1-[1-[(2,5-difluorophenyl)methyl]imidazol-2-yl]butan-2-amine
CID 63096712
1-(1-decylimidazol-2-yl)butan-2-amine
CID 63095303
1-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)imidazol-2-amine
CID 106577759
N-[1-(3-bromothiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 105009218
2-(1-ethylimidazol-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105165804

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine (CID 55181842) is 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine is CCC(N)Cc1nccn1Cc1sccc1Br.
What is the InChIKey of 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine?
The InChIKey is MJTXHYTXGWWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-2-9(14)7-12-15-4-5-16(12)8-11-10(13)3-6-17-11/h3-6,9H,2,7-8,14H2,1H3.
What are the key properties of 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine?
1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine has a molecular weight of 314.25 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromothiophen-2-yl)methyl]imidazol-2-yl]butan-2-amine is sourced from PubChem (CID 55181842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).