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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Related Compounds

2-(3H-benzimidazole-5-carbonyl)butanoic acid
CID 116922875
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bis(3H-benzimidazol-5-yl)methanone
CID 71332789
[1-(aminomethyl)cyclopropyl]-(3H-benzimidazol-5-yl)methanone
CID 116921281
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
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N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
N-(3-amino-4-methylpentyl)-N-methyl-3H-benzimidazole-5-carboxamide
CID 115317434
N-(1-aminohexan-2-yl)-3H-benzimidazole-5-carboxamide
CID 80698335
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
CID 170637256

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).