N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine

C12H17N3O2S — CID 82007930

IUPACN-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine
SMILESCNCCCc1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C12H17N3O2S/c1-13-8-4-7-11-14-9-5-3-6-10(12(9)15-11)18(2,16)17/h3,5-6,13H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyXMVAAQGDIIXQFI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.12
Rot. Bonds5

About N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine

N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine (PubChem CID 82007930) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine
PubChem CID82007930
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine
SMILESCNCCCc1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C12H17N3O2S/c1-13-8-4-7-11-14-9-5-3-6-10(12(9)15-11)18(2,16)17/h3,5-6,13H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyXMVAAQGDIIXQFI-UHFFFAOYSA-N
XLogP1.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine (CID 82007930) is N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine is CNCCCc1nc2c(S(C)(=O)=O)cccc2[nH]1.
What is the InChIKey of N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine?
The InChIKey is XMVAAQGDIIXQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-13-8-4-7-11-14-9-5-3-6-10(12(9)15-11)18(2,16)17/h3,5-6,13H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine?
N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine has a molecular weight of 267.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine is sourced from PubChem (CID 82007930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).