N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine

C13H19N3O2S — CID 47145524

IUPACN-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine
SMILESCCn1c(CNCCS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C13H19N3O2S/c1-3-16-12-7-5-4-6-11(12)15-13(16)10-14-8-9-19(2,17)18/h4-7,14H,3,8-10H2,1-2H3
InChIKeyUJOVQWKKKQGMCP-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.19
Rot. Bonds6

About N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine

N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine (PubChem CID 47145524) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine
PubChem CID47145524
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine
SMILESCCn1c(CNCCS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C13H19N3O2S/c1-3-16-12-7-5-4-6-11(12)15-13(16)10-14-8-9-19(2,17)18/h4-7,14H,3,8-10H2,1-2H3
InChIKeyUJOVQWKKKQGMCP-UHFFFAOYSA-N
XLogP1.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115574819
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 61020851
2-[2-[(1-ethylbenzimidazol-2-yl)methylamino]ethoxy]ethanol
CID 54906324
2-[(1-ethylbenzimidazol-2-yl)methylamino]-N-methylacetamide
CID 60673139
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 60696042
(1-ethylbenzimidazol-2-yl)methylhydrazine
CID 53275104
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424
N-[(1-ethylbenzimidazol-2-yl)methyl]-2,2-difluoroethanamine
CID 113303573
2-[(1-propylbenzimidazol-2-yl)methylamino]ethanol
CID 54905664
N,N-diethyl-2-[(1-ethylbenzimidazol-2-yl)methylamino]acetamide
CID 115574820
2-(1-ethylbenzimidazol-2-yl)acetaldehyde
CID 79753358
(1-ethylbenzimidazol-2-yl)methylazanium chloride
CID 139581059

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine (CID 47145524) is N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine is CCn1c(CNCCS(C)(=O)=O)nc2ccccc21.
What is the InChIKey of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine?
The InChIKey is UJOVQWKKKQGMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-16-12-7-5-4-6-11(12)15-13(16)10-14-8-9-19(2,17)18/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine?
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine has a molecular weight of 281.38 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 47145524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).