6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine

C13H16BrN3O — CID 114241341

IUPAC6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine
SMILESCC1COCCC1c1nc2c(N)cc(Br)cc2[nH]1
InChIInChI=1S/C13H16BrN3O/c1-7-6-18-3-2-9(7)13-16-11-5-8(14)4-10(15)12(11)17-13/h4-5,7,9H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyAMOAWEOJJDBPEN-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.05
Rot. Bonds1

About 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine

6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine (PubChem CID 114241341) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine
PubChem CID114241341
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine
SMILESCC1COCCC1c1nc2c(N)cc(Br)cc2[nH]1
InChIInChI=1S/C13H16BrN3O/c1-7-6-18-3-2-9(7)13-16-11-5-8(14)4-10(15)12(11)17-13/h4-5,7,9H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyAMOAWEOJJDBPEN-UHFFFAOYSA-N
XLogP3.05
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine?
The IUPAC name of 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine (CID 114241341) is 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine?
The canonical SMILES for 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine is CC1COCCC1c1nc2c(N)cc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine?
The InChIKey is AMOAWEOJJDBPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-7-6-18-3-2-9(7)13-16-11-5-8(14)4-10(15)12(11)17-13/h4-5,7,9H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine?
6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine has a molecular weight of 310.19 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methyloxan-4-yl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 114241341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).