3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one

C13H17N3O — CID 116915767

IUPAC3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
SMILESCc1nc2ccc(C(=O)CC(C)(C)N)cc2[nH]1
InChIInChI=1S/C13H17N3O/c1-8-15-10-5-4-9(6-11(10)16-8)12(17)7-13(2,3)14/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyQWECFPMWQWDDIG-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.18
Rot. Bonds3

About 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one

3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one (PubChem CID 116915767) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
PubChem CID116915767
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
SMILESCc1nc2ccc(C(=O)CC(C)(C)N)cc2[nH]1
InChIInChI=1S/C13H17N3O/c1-8-15-10-5-4-9(6-11(10)16-8)12(17)7-13(2,3)14/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyQWECFPMWQWDDIG-UHFFFAOYSA-N
XLogP2.18
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 116915401
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
N,2-dimethyl-3H-benzimidazole-5-carbohydrazide
CID 116845661
1-(2-methyl-3H-benzimidazol-5-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052621
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
2-(4,5-dihydro-1H-imidazol-2-yl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116826199
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
The IUPAC name of 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one (CID 116915767) is 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one.
What is the SMILES notation for 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
The canonical SMILES for 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one is Cc1nc2ccc(C(=O)CC(C)(C)N)cc2[nH]1.
What is the InChIKey of 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
The InChIKey is QWECFPMWQWDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-15-10-5-4-9(6-11(10)16-8)12(17)7-13(2,3)14/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one?
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one is sourced from PubChem (CID 116915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).