4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one

C13H17N3O — CID 115235708

IUPAC4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one
SMILESCC(=O)CCNCc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C13H17N3O/c1-9(17)5-6-14-8-11-3-4-12-13(7-11)16-10(2)15-12/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyMMVAYHCMGFCZOL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.94
Rot. Bonds5

About 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one

4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one (PubChem CID 115235708) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one
PubChem CID115235708
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one
SMILESCC(=O)CCNCc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C13H17N3O/c1-9(17)5-6-14-8-11-3-4-12-13(7-11)16-10(2)15-12/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyMMVAYHCMGFCZOL-UHFFFAOYSA-N
XLogP1.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[(2-methyl-3H-benzimidazol-5-yl)methyl]ethane-1,2-diamine
CID 115195888
2-amino-4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butanoic acid
CID 115241223
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
2-hydroxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 115139875
N-(hydrazinylmethyl)-1-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 115260836
3-(4-fluorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]propanamide
CID 110785648
(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 96583220
2-(4-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 110785613
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 110791451
1-(hydroxymethyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 115182270
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-methyl-3H-benzimidazol-5-yl)methanamine
CID 115244142

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one?
The IUPAC name of 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one (CID 115235708) is 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one.
What is the SMILES notation for 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one?
The canonical SMILES for 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one is CC(=O)CCNCc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one?
The InChIKey is MMVAYHCMGFCZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(17)5-6-14-8-11-3-4-12-13(7-11)16-10(2)15-12/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one?
4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3H-benzimidazol-5-yl)methylamino]butan-2-one is sourced from PubChem (CID 115235708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).