1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine

C11H22BN3O2 — CID 20667470

IUPAC1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine
SMILESCOB(OC)C(N)CCCc1nc(C)[nH]c1C
InChIInChI=1S/C11H22BN3O2/c1-8-10(15-9(2)14-8)6-5-7-11(13)12(16-3)17-4/h11H,5-7,13H2,1-4H3,(H,14,15)
InChIKeyHSDTVFVMOLLSPU-UHFFFAOYSA-N
MW239.13 g/mol
LogP1.00
Rot. Bonds7

About 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine

1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine (PubChem CID 20667470) has the molecular formula C11H22BN3O2 and a molecular weight of 239.13 g/mol. Its IUPAC name is 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine
PubChem CID20667470
Molecular FormulaC11H22BN3O2
Molecular Weight239.13 g/mol
Exact Mass239.18
IUPAC Name1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine
SMILESCOB(OC)C(N)CCCc1nc(C)[nH]c1C
InChIInChI=1S/C11H22BN3O2/c1-8-10(15-9(2)14-8)6-5-7-11(13)12(16-3)17-4/h11H,5-7,13H2,1-4H3,(H,14,15)
InChIKeyHSDTVFVMOLLSPU-UHFFFAOYSA-N
XLogP1.00
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine?
The IUPAC name of 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine (CID 20667470) is 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine.
What is the SMILES notation for 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine?
The canonical SMILES for 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine is COB(OC)C(N)CCCc1nc(C)[nH]c1C.
What is the InChIKey of 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine?
The InChIKey is HSDTVFVMOLLSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BN3O2/c1-8-10(15-9(2)14-8)6-5-7-11(13)12(16-3)17-4/h11H,5-7,13H2,1-4H3,(H,14,15).
What are the key properties of 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine?
1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine has a molecular weight of 239.13 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyboranyl-4-(2,5-dimethyl-1H-imidazol-4-yl)butan-1-amine is sourced from PubChem (CID 20667470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).