2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine

C14H21N3O2S — CID 107751734

IUPAC2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine
SMILESCC(C)CCS(=O)(=O)CCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3O2S/c1-10(2)5-7-20(18,19)8-6-14-16-12-4-3-11(15)9-13(12)17-14/h3-4,9-10H,5-8,15H2,1-2H3,(H,16,17)
InChIKeyDGMBHWFCPVMXBB-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.15
Rot. Bonds6

About 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine

2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine (PubChem CID 107751734) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine
PubChem CID107751734
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine
SMILESCC(C)CCS(=O)(=O)CCc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3O2S/c1-10(2)5-7-20(18,19)8-6-14-16-12-4-3-11(15)9-13(12)17-14/h3-4,9-10H,5-8,15H2,1-2H3,(H,16,17)
InChIKeyDGMBHWFCPVMXBB-UHFFFAOYSA-N
XLogP2.15
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-amino-1H-benzimidazol-2-yl)butan-2-ol;dihydrochloride
CID 45156250
2-[[2-methylpropyl(propan-2-yl)amino]methyl]-3H-benzimidazol-5-amine
CID 55001133
2-[2-[ethyl(propan-2-yl)amino]ethyl]-3H-benzimidazol-5-amine
CID 43513808
2-(3-methylbutyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068084
2-butyl-3H-benzimidazol-5-amine
CID 23301932
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-(2-butan-2-ylsulfanylethyl)-3H-benzimidazol-5-amine
CID 43513849
2-(propan-2-yloxymethyl)-3H-benzimidazol-5-amine
CID 112602881
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine
CID 78973840
2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
CID 107753815
3-(6-amino-1H-benzimidazol-2-yl)propan-1-ol
CID 3096134
2-(2-ethoxyethyl)-3H-benzimidazol-5-amine
CID 62589728

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine (CID 107751734) is 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine is CC(C)CCS(=O)(=O)CCc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine?
The InChIKey is DGMBHWFCPVMXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10(2)5-7-20(18,19)8-6-14-16-12-4-3-11(15)9-13(12)17-14/h3-4,9-10H,5-8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine?
2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine has a molecular weight of 295.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 107751734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).