4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one

C12H15N3O — CID 116916037

IUPAC4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O/c1-8(4-5-13)12(16)9-2-3-10-11(6-9)15-7-14-10/h2-3,6-8H,4-5,13H2,1H3,(H,14,15)
InChIKeyCVBIXZDXAUBCQR-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.73
Rot. Bonds4

About 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one

4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one (PubChem CID 116916037) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one
PubChem CID116916037
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one
SMILESCC(CCN)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15N3O/c1-8(4-5-13)12(16)9-2-3-10-11(6-9)15-7-14-10/h2-3,6-8H,4-5,13H2,1H3,(H,14,15)
InChIKeyCVBIXZDXAUBCQR-UHFFFAOYSA-N
XLogP1.73
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one?
The IUPAC name of 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one (CID 116916037) is 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one is CC(CCN)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one?
The InChIKey is CVBIXZDXAUBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8(4-5-13)12(16)9-2-3-10-11(6-9)15-7-14-10/h2-3,6-8H,4-5,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one?
4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one has a molecular weight of 217.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3H-benzimidazol-5-yl)-2-methylbutan-1-one is sourced from PubChem (CID 116916037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).