5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine

C13H16IN3O — CID 114108831

IUPAC5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine
SMILESCC1CC(n2c(N)nc3cc(I)ccc32)CCO1
InChIInChI=1S/C13H16IN3O/c1-8-6-10(4-5-18-8)17-12-3-2-9(14)7-11(12)16-13(17)15/h2-3,7-8,10H,4-6H2,1H3,(H2,15,16)
InChIKeyIYQDGUUMDXEQLC-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.96
Rot. Bonds1

About 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine

5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine (PubChem CID 114108831) has the molecular formula C13H16IN3O and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine
PubChem CID114108831
Molecular FormulaC13H16IN3O
Molecular Weight357.20 g/mol
Exact Mass357.03
IUPAC Name5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine
SMILESCC1CC(n2c(N)nc3cc(I)ccc32)CCO1
InChIInChI=1S/C13H16IN3O/c1-8-6-10(4-5-18-8)17-12-3-2-9(14)7-11(12)16-13(17)15/h2-3,7-8,10H,4-6H2,1H3,(H2,15,16)
InChIKeyIYQDGUUMDXEQLC-UHFFFAOYSA-N
XLogP2.96
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Emedastine
CID 3219
1-ethyl-1H-1,3-benzodiazol-2-amine
CID 595193
2-Amino-1-methylbenzimidazole
CID 74187
1-propyl-1H-1,3-benzodiazol-2-amine
CID 799602
1-(2-Dimethylamino-ethyl)-1H-benzoimidazol-2-ylamine
CID 745066
1-methyl-2-(piperazin-1-yl)-1H-benzo[d]imidazole
CID 667551
Cyclohexyl-(1-methyl-1H-benzoimidazol-2-ylmethyl)-amine
CID 797055
1-(2-(diethylamino)ethyl)-1H-1,3-benzodiazol-2-amine
CID 559474
1,3-Diethyl-2-methyl-3H-benzoimidazol-1-ium, iodide
CID 2817745
2-{1-methyl-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperazin-2-yl}ethanol
CID 23723742
3-(3-Cyclohexyloxy-2-hydroxy-propyl)-1,2-dimethyl-3H-benzoimidazol-1-ium
CID 2885588
1-Methyl-2-(4-methyl-piperazin-1-yl)-1H-benzoimidazole
CID 2773179

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine (CID 114108831) is 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine is CC1CC(n2c(N)nc3cc(I)ccc32)CCO1.
What is the InChIKey of 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine?
The InChIKey is IYQDGUUMDXEQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O/c1-8-6-10(4-5-18-8)17-12-3-2-9(14)7-11(12)16-13(17)15/h2-3,7-8,10H,4-6H2,1H3,(H2,15,16).
What are the key properties of 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine?
5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine has a molecular weight of 357.20 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(2-methyloxan-4-yl)benzimidazol-2-amine is sourced from PubChem (CID 114108831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).