2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine

C13H16BrN3 — CID 65232744

IUPAC2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCCC(CN)c1ncc(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C13H16BrN3/c1-2-9(7-15)13-16-8-12(17-13)10-4-3-5-11(14)6-10/h3-6,8-9H,2,7,15H2,1H3,(H,16,17)
InChIKeyVLNDVTOLZQJNPI-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.29
Rot. Bonds4

About 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine

2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine (PubChem CID 65232744) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine
PubChem CID65232744
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCCC(CN)c1ncc(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C13H16BrN3/c1-2-9(7-15)13-16-8-12(17-13)10-4-3-5-11(14)6-10/h3-6,8-9H,2,7,15H2,1H3,(H,16,17)
InChIKeyVLNDVTOLZQJNPI-UHFFFAOYSA-N
XLogP3.29
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine (CID 65232744) is 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine is CCC(CN)c1ncc(-c2cccc(Br)c2)[nH]1.
What is the InChIKey of 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is VLNDVTOLZQJNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-9(7-15)13-16-8-12(17-13)10-4-3-5-11(14)6-10/h3-6,8-9H,2,7,15H2,1H3,(H,16,17).
What are the key properties of 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine?
2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 294.20 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromophenyl)-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 65232744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).