3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one

C13H17N3O — CID 82359054

IUPAC3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1c(N)nc2cc(C)c(C)cc21
InChIInChI=1S/C13H17N3O/c1-7-5-11-12(6-8(7)2)16(13(14)15-11)9(3)10(4)17/h5-6,9H,1-4H3,(H2,14,15)
InChIKeyMSOYDUSSZBCBHS-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.39
Rot. Bonds2

About 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one

3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one (PubChem CID 82359054) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one
PubChem CID82359054
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one
SMILESCC(=O)C(C)n1c(N)nc2cc(C)c(C)cc21
InChIInChI=1S/C13H17N3O/c1-7-5-11-12(6-8(7)2)16(13(14)15-11)9(3)10(4)17/h5-6,9H,1-4H3,(H2,14,15)
InChIKeyMSOYDUSSZBCBHS-UHFFFAOYSA-N
XLogP2.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 2-(2-amino-5,6-dimethylbenzimidazol-1-yl)propanoate
CID 82359019
3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one
CID 82359245
butan-2-yl 2-(2-amino-5,6-dimethylbenzimidazol-1-yl)propanoate
CID 82359022
3-(2-aminobenzimidazol-1-yl)butan-2-one
CID 82358956
5,6-dimethyl-1-(1-phenylethyl)benzimidazol-2-amine
CID 82359041
2-(2-amino-5,6-dimethylbenzimidazol-1-yl)-2-methylpropanamide
CID 114281427
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66076580
1,5,6-trimethylbenzimidazol-2-amine;hydrochloride
CID 72710310
ethyl 2-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080797
2-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-methylpropanamide
CID 66102164
methyl 2-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62377357
2-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 116738488

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one?
The IUPAC name of 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one (CID 82359054) is 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one.
What is the SMILES notation for 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one?
The canonical SMILES for 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one is CC(=O)C(C)n1c(N)nc2cc(C)c(C)cc21.
What is the InChIKey of 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one?
The InChIKey is MSOYDUSSZBCBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-7-5-11-12(6-8(7)2)16(13(14)15-11)9(3)10(4)17/h5-6,9H,1-4H3,(H2,14,15).
What are the key properties of 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one?
3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,6-dimethylbenzimidazol-1-yl)butan-2-one is sourced from PubChem (CID 82359054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).