[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine

C14H16BrN3O2 — CID 84611469

IUPAC[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine
SMILESCn1c(CN)nc(Br)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16BrN3O2/c1-18-12(8-16)17-14(15)13(18)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyYGPQQXZEAFKSOU-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.47
Rot. Bonds2

About [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine

[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine (PubChem CID 84611469) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine
PubChem CID84611469
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine
SMILESCn1c(CN)nc(Br)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16BrN3O2/c1-18-12(8-16)17-14(15)13(18)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyYGPQQXZEAFKSOU-UHFFFAOYSA-N
XLogP2.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1-methylimidazol-2-yl]-N-methylmethanamine
CID 84604787
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
CID 96668348
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
CID 84611451
2-[4-(1,3-benzodioxol-5-yl)-5-bromo-1-methylimidazol-2-yl]ethanamine
CID 84605815
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
CID 102974620
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82135440
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrol-2-yl]methanamine
CID 117001487
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223951
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine?
The IUPAC name of [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine (CID 84611469) is [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine.
What is the SMILES notation for [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine?
The canonical SMILES for [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine is Cn1c(CN)nc(Br)c1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine?
The InChIKey is YGPQQXZEAFKSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-18-12(8-16)17-14(15)13(18)9-3-4-10-11(7-9)20-6-2-5-19-10/h3-4,7H,2,5-6,8,16H2,1H3.
What are the key properties of [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine?
[4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine has a molecular weight of 338.21 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylimidazol-2-yl]methanamine is sourced from PubChem (CID 84611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).