4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine

C13H19N3O3S — CID 82008688

IUPAC4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine
SMILESCOCCCC(N)c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C13H19N3O3S/c1-19-8-4-5-9(14)13-15-10-6-3-7-11(12(10)16-13)20(2,17)18/h3,6-7,9H,4-5,8,14H2,1-2H3,(H,15,16)
InChIKeyPZXBAABPVHKBKQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.39
Rot. Bonds6

About 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine

4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine (PubChem CID 82008688) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine
PubChem CID82008688
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine
SMILESCOCCCC(N)c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C13H19N3O3S/c1-19-8-4-5-9(14)13-15-10-6-3-7-11(12(10)16-13)20(2,17)18/h3,6-7,9H,4-5,8,14H2,1-2H3,(H,15,16)
InChIKeyPZXBAABPVHKBKQ-UHFFFAOYSA-N
XLogP1.39
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine?
The IUPAC name of 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine (CID 82008688) is 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine.
What is the SMILES notation for 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine?
The canonical SMILES for 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine is COCCCC(N)c1nc2c(S(C)(=O)=O)cccc2[nH]1.
What is the InChIKey of 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine?
The InChIKey is PZXBAABPVHKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-8-4-5-9(14)13-15-10-6-3-7-11(12(10)16-13)20(2,17)18/h3,6-7,9H,4-5,8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine?
4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine has a molecular weight of 297.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4-methylsulfonyl-1H-benzimidazol-2-yl)butan-1-amine is sourced from PubChem (CID 82008688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).