[1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine

C13H19N3O2S — CID 104721492

IUPAC[1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine
SMILESCn1c(C(C)(C)S(C)(=O)=O)nc2c(CN)cccc21
InChIInChI=1S/C13H19N3O2S/c1-13(2,19(4,17)18)12-15-11-9(8-14)6-5-7-10(11)16(12)3/h5-7H,8,14H2,1-4H3
InChIKeyPGIARPGLLQLLFQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.31
Rot. Bonds3

About [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine

[1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine (PubChem CID 104721492) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine
PubChem CID104721492
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine
SMILESCn1c(C(C)(C)S(C)(=O)=O)nc2c(CN)cccc21
InChIInChI=1S/C13H19N3O2S/c1-13(2,19(4,17)18)12-15-11-9(8-14)6-5-7-10(11)16(12)3/h5-7H,8,14H2,1-4H3
InChIKeyPGIARPGLLQLLFQ-UHFFFAOYSA-N
XLogP1.31
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methyl-2-[(2-methylpropan-2-yl)oxymethyl]benzimidazol-4-yl]methanamine
CID 104721374
[4-(aminomethyl)-1-methylbenzimidazol-2-yl]methanol
CID 104721498
[2-(2-methoxy-2-methylpropyl)-1-methylbenzimidazol-4-yl]methanamine
CID 103022652
(1-methyl-2-pentan-3-ylbenzimidazol-4-yl)methanamine
CID 113445267
[1-methyl-2-(3-methylbutan-2-yl)benzimidazol-4-yl]methanamine
CID 104721357
[1-methyl-2-(2-phenylethyl)benzimidazol-4-yl]methanamine
CID 104721579
(2-cycloheptyl-1-methylbenzimidazol-4-yl)methanamine
CID 104721457
(1-methyl-2-pyridazin-4-ylbenzimidazol-4-yl)methanamine
CID 104721406
[1-methyl-2-(4-methylsulfanylphenyl)benzimidazol-4-yl]methanamine
CID 104721477
[2-(3,4-dichlorophenyl)-1-methylbenzimidazol-4-yl]methanamine
CID 104721393
[2-(5-bromo-2-chlorophenyl)-1-methylbenzimidazol-4-yl]methanamine
CID 104721545
[2-(4-bromo-2,6-difluorophenyl)-1-methylbenzimidazol-4-yl]methanamine
CID 104721371

Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine?
The IUPAC name of [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine (CID 104721492) is [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine.
What is the SMILES notation for [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine?
The canonical SMILES for [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine is Cn1c(C(C)(C)S(C)(=O)=O)nc2c(CN)cccc21.
What is the InChIKey of [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine?
The InChIKey is PGIARPGLLQLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,19(4,17)18)12-15-11-9(8-14)6-5-7-10(11)16(12)3/h5-7H,8,14H2,1-4H3.
What are the key properties of [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine?
[1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine has a molecular weight of 281.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-(2-methylsulfonylpropan-2-yl)benzimidazol-4-yl]methanamine is sourced from PubChem (CID 104721492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).