3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine

C13H16BrN3 — CID 117474556

IUPAC3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine
SMILESCC(CCN)c1ccc(-n2ccnc2)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-10(4-5-15)11-2-3-13(12(14)8-11)17-7-6-16-9-17/h2-3,6-10H,4-5,15H2,1H3
InChIKeyYJGQOTNFZZRVGA-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.09
Rot. Bonds4

About 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine

3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine (PubChem CID 117474556) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine
PubChem CID117474556
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine
SMILESCC(CCN)c1ccc(-n2ccnc2)c(Br)c1
InChIInChI=1S/C13H16BrN3/c1-10(4-5-15)11-2-3-13(12(14)8-11)17-7-6-16-9-17/h2-3,6-10H,4-5,15H2,1H3
InChIKeyYJGQOTNFZZRVGA-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-imidazol-1-ylphenyl)propan-1-ol
CID 117345846
[1-(3-bromo-4-imidazol-1-ylphenyl)cyclopropyl]methanamine
CID 117471743
1-(5-bromo-2-imidazol-1-ylphenyl)ethanamine
CID 82968273
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104
1-[2-fluoro-4-(1-methoxyethyl)phenyl]imidazole
CID 155472277
3-bromo-N'-hydroxy-4-imidazol-1-ylbenzenecarboximidamide
CID 82799187
1-(2-methoxy-4-propan-2-ylphenyl)imidazole
CID 59583786
1-(2-bromo-4-nitrophenyl)imidazole
CID 1475101
1-(4-imidazol-1-ylphenyl)ethanamine;dihydrochloride
CID 91654248
1-(4-bromo-2-methylphenyl)imidazole
CID 70332968
N-[1-(5-bromo-2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 82968272
4-(3-bromo-4-imidazol-1-ylphenyl)-1,2-oxazol-5-amine
CID 117490337

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine?
The IUPAC name of 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine (CID 117474556) is 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine?
The canonical SMILES for 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine is CC(CCN)c1ccc(-n2ccnc2)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine?
The InChIKey is YJGQOTNFZZRVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10(4-5-15)11-2-3-13(12(14)8-11)17-7-6-16-9-17/h2-3,6-10H,4-5,15H2,1H3.
What are the key properties of 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine?
3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine has a molecular weight of 294.20 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-imidazol-1-ylphenyl)butan-1-amine is sourced from PubChem (CID 117474556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).