5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine

C14H16BrN3O2 — CID 84611439

IUPAC5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine
SMILESCn1c(N)nc(CCc2ccc3c(c2)OCCO3)c1Br
InChIInChI=1S/C14H16BrN3O2/c1-18-13(15)10(17-14(18)16)4-2-9-3-5-11-12(8-9)20-7-6-19-11/h3,5,8H,2,4,6-7H2,1H3,(H2,16,17)
InChIKeyUEMPKYWIPFJAJD-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.32
Rot. Bonds3

About 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine

5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine (PubChem CID 84611439) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine
PubChem CID84611439
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine
SMILESCn1c(N)nc(CCc2ccc3c(c2)OCCO3)c1Br
InChIInChI=1S/C14H16BrN3O2/c1-18-13(15)10(17-14(18)16)4-2-9-3-5-11-12(8-9)20-7-6-19-11/h3,5,8H,2,4,6-7H2,1H3,(H2,16,17)
InChIKeyUEMPKYWIPFJAJD-UHFFFAOYSA-N
XLogP2.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylimidazole
CID 84611196
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-oxazol-5-amine
CID 75357494
3-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 64573235
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
CID 171715543
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one
CID 16637727
3-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methyl-1,2,4-triazole
CID 55183116
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrimidin-5-amine
CID 82293610
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3-methylazetidine
CID 144811231

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine?
The IUPAC name of 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine (CID 84611439) is 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine.
What is the SMILES notation for 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine?
The canonical SMILES for 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine is Cn1c(N)nc(CCc2ccc3c(c2)OCCO3)c1Br.
What is the InChIKey of 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine?
The InChIKey is UEMPKYWIPFJAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-18-13(15)10(17-14(18)16)4-2-9-3-5-11-12(8-9)20-7-6-19-11/h3,5,8H,2,4,6-7H2,1H3,(H2,16,17).
What are the key properties of 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine?
5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine has a molecular weight of 338.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylimidazol-2-amine is sourced from PubChem (CID 84611439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).