3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine

C11H21N3O2S — CID 55152521

IUPAC3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine
SMILESCCCn1ccnc1CNCCCS(C)(=O)=O
InChIInChI=1S/C11H21N3O2S/c1-3-7-14-8-6-13-11(14)10-12-5-4-9-17(2,15)16/h6,8,12H,3-5,7,9-10H2,1-2H3
InChIKeyCLNTYEGNNYQPLQ-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.82
Rot. Bonds8

About 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine

3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine (PubChem CID 55152521) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine
PubChem CID55152521
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine
SMILESCCCn1ccnc1CNCCCS(C)(=O)=O
InChIInChI=1S/C11H21N3O2S/c1-3-7-14-8-6-13-11(14)10-12-5-4-9-17(2,15)16/h6,8,12H,3-5,7,9-10H2,1-2H3
InChIKeyCLNTYEGNNYQPLQ-UHFFFAOYSA-N
XLogP0.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.82
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-ethylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 62350841
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
3-propoxy-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine
CID 82941127
5-methyl-N-[(1-propylimidazol-2-yl)methyl]hexan-1-amine
CID 115325223
5,5,5-trifluoro-N-[(1-propylimidazol-2-yl)methyl]pentan-1-amine
CID 113327188
N-[[1-(2-tert-butylsulfonylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 106717653
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfonylethanamine
CID 60919035
N-[(1-hexylimidazol-2-yl)methyl]propan-1-amine
CID 62221809
N-[(1-decylimidazol-2-yl)methyl]propan-1-amine
CID 63409141
2-imidazol-1-yl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 62956678
2-methyl-N-[[1-(2-propylsulfonylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 106717713
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine (CID 55152521) is 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine is CCCn1ccnc1CNCCCS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine?
The InChIKey is CLNTYEGNNYQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-7-14-8-6-13-11(14)10-12-5-4-9-17(2,15)16/h6,8,12H,3-5,7,9-10H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine?
3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine has a molecular weight of 259.37 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(1-propylimidazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 55152521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).